763
  Mrv1909 09041916192D          

  7  6  0  0  0  0            999 V2000
    3.9446    0.1892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -0.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    0.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02767

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=N)S(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2O2S/c1-4-2(3)7(5)6/h1H3,(H2,3,4)(H,5,6)

> <INCHI_KEY>
XRYLFPHAJMJQMC-UHFFFAOYSA-N

> <FORMULA>
C2H6N2O2S

> <MOLECULAR_WEIGHT>
122.14

> <EXACT_MASS>
122.014998615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.56062975433204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(N-methylcarbamimidoyl)sulfinic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.5573743589740436

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3580825494631252

> <JCHEM_PKA_STRONGEST_BASIC>
11.458489457401438

> <JCHEM_POLAR_SURFACE_AREA>
73.18

> <JCHEM_REFRACTIVITY>
36.174600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-6-oxa-2,4-diazabicyclo[3.1.0]hex-2-ene-3-thiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02767

> <NAME>
Methimazole Sulfinic Acid Metabolite (Open)

$$$$