763
  Mrv1909 09051918272D          

  8  8  0  0  0  0            999 V2000
    3.7630    0.1199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    0.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -0.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02770

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)CNC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2OS/c1-6-3(7)2-5-4(6)8/h2H2,1H3,(H,5,8)

> <INCHI_KEY>
MEJHYNPOIFOIIU-UHFFFAOYSA-N

> <FORMULA>
C4H6N2OS

> <MOLECULAR_WEIGHT>
130.17

> <EXACT_MASS>
130.020083995

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.40793227888646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-sulfanylideneimidazolidin-4-one

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.3366748176666667

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.505599521849021

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.18123006987527

> <JCHEM_PKA_STRONGEST_BASIC>
-8.47813456309561

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
33.9337

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-sulfanylideneimidazolidin-4-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02770

> <NAME>
3-methyl-2-thiohydantoin

$$$$