Mrv1652306031606462D          

 26 28  0  0  0  0            999 V2000
   12.1808    6.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5819    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1694    7.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3229    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1694    5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3444    7.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4663    4.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1808    4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6084    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0374    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1808    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3444    5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9319    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8953    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4663    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0387    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7924    5.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1249    6.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8953    4.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097    4.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3242    4.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940    5.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519    5.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3242    5.2906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 13  1  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  2  0  0  0  0
 17 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 24  2  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 26 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043268

> <DATABASE_NAME>
chemdb

> <SMILES>
COCCCOC1=CC=N(=O)C(CS(=O)C2=NC3=CC=CC=C3N2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O4S/c1-13-16(21(22)9-8-17(13)25-11-5-10-24-2)12-26(23)18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,19,20)

> <INCHI_KEY>
ZOEQFVVMBAVTRU-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O4S

> <MOLECULAR_WEIGHT>
375.44

> <EXACT_MASS>
375.125277342

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.37355971835336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1H-1,3-benzodiazole-2-sulfinyl)methyl]-4-(3-methoxypropoxy)-3-methyl-1lambda5-pyridin-1-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.8823240646666668

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.120068876815797

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346267419820105

> <JCHEM_PKA_STRONGEST_BASIC>
1.4343186465357776

> <JCHEM_POLAR_SURFACE_AREA>
89.67000000000002

> <JCHEM_REFRACTIVITY>
102.29050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1H-1,3-benzodiazole-2-sulfinyl)methyl]-4-(3-methoxypropoxy)-3-methyl-1lambda5-pyridin-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[[4-(3-methoxypropoxy)-3-methyl-1-oxypyridin-2-yl]methylsulfinyl]-1H-benzimidazole

> <CAS>
924663-38-7

$$$$