6213
  -OEChem-06181812443D

 11 10  0     0  0  0  0  0  0999 V2000
    0.0000   -0.1567    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8716   -1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8687    1.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    0.9487   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    0.9484   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    0.3486   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    1.5678    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    1.5660   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    1.5677    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    0.3482   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    1.5657   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14090

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HHVIBTZHLRERCL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3

> <INCHI_KEY>
HHVIBTZHLRERCL-UHFFFAOYSA-N

> <FORMULA>
C2H6O2S

> <MOLECULAR_WEIGHT>
94.133

> <EXACT_MASS>
94.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.602570349100972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfonylmethane

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.3009717433333332

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
20.533

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylsulfonylmethane

> <JCHEM_VEBER_RULE>
1

$$$$