Mrv1572004221605452D          

 24 25  0  0  0  0            999 V2000
    2.1434    1.2375    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
    1.4289    0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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    0.8250    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.1434   -1.2375    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
   -0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  2  0  0  0  0
 17 12  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019466

> <DATABASE_NAME>
chemdb

> <SMILES>
CSC1=CC=C(OC2=CC=C(C=C2CN(C)C)S(N)(=O)=O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O3S2/c1-12-9-14(5-8-17(12)23-4)22-16-7-6-15(24(18,20)21)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,20,21)

> <INCHI_KEY>
QIWQQMZFTOCFGF-UHFFFAOYSA-N

> <FORMULA>
C17H22N2O3S2

> <MOLECULAR_WEIGHT>
366.49

> <EXACT_MASS>
366.107184924

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.56056571808624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(dimethylamino)methyl]-4-[3-methyl-4-(methylsulfanyl)phenoxy]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.162599063333334

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.347814624006787

> <JCHEM_PKA_STRONGEST_BASIC>
7.072027623360664

> <JCHEM_POLAR_SURFACE_AREA>
72.63

> <JCHEM_REFRACTIVITY>
100.79949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(dimethylamino)methyl]-4-[3-methyl-4-(methylsulfanyl)phenoxy]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
UK-416244

> <CAS>
402910-27-4

> <SYNONYMS>
3-[(dimethylamino)methyl]-4-[3-methyl-4-(methylsulfanyl)phenoxy]benzene-1-sulfonamide

$$$$