Mrv0541 02231218002D          

 17 18  0  0  0  0            999 V2000
    2.3645   -2.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    2.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    2.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04880

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)

> <INCHI_KEY>
ZJKNESGOIKRXQY-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O2S

> <MOLECULAR_WEIGHT>
248.301

> <EXACT_MASS>
248.061948328

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0020790651106708906

> <JCHEM_AVERAGE_POLARIZABILITY>
25.66565945468186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-[4-(methylsulfanyl)benzoyl]-2,3-dihydro-1H-imidazol-2-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.844280216

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.427064232972999

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.681237206471652

> <JCHEM_PKA_STRONGEST_BASIC>
-7.840336315394326

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
70.045

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04880

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Enoximone

> <SYNONYMS>
Enoximona; Enoximone; Enoximonum

> <INTERNATIONAL_BRANDS>
Perfan

$$$$