Mrv1572004221605442D          

 30 33  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 16  4  2  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  2  0  0  0  0
 18  7  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20  5  2  0  0  0  0
 20 16  1  0  0  0  0
 21 14  2  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  1  1  0  0  0  0
 25  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
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 28 22  2  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
 30 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019453

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C1\SCCN(C2=CC(Cl)=C(Cl)C=C2)C1=O)C1=CC=CC=C1N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23Cl2N3OS/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17/h2-7,14-15H,8-13H2,1H3/b21-14-

> <INCHI_KEY>
LHYMPSWMHXUWSK-STZFKDTASA-N

> <FORMULA>
C22H23Cl2N3OS

> <MOLECULAR_WEIGHT>
448.41

> <EXACT_MASS>
447.0938889

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
47.16269631205779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-4-(3,4-dichlorophenyl)-2-{[2-(4-methylpiperazin-1-yl)phenyl]methylidene}thiomorpholin-3-one

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.548362530666666

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.789346622605835

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
125.52099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-(3,4-dichlorophenyl)-2-{[2-(4-methylpiperazin-1-yl)phenyl]methylidene}thiomorpholin-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Elzasonan

> <CAS>
361343-19-3

> <SYNONYMS>
(2Z)-4-(3,4-dichlorophenyl)-2-{[2-(4-methylpiperazin-1-yl)phenyl]methylidene}thiomorpholin-3-one

$$$$