SG2
  Mrv0541 02231216502D          

 15 16  0  0  0  0            999 V2000
    1.7711    0.8782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    0.0532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    1.2907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    0.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03294

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1SC(=O)C2=CC(=CC=C12)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)

> <INCHI_KEY>
DFPYCCVFXMWMJM-UHFFFAOYSA-N

> <FORMULA>
C8H8N2O3S2

> <MOLECULAR_WEIGHT>
244.291

> <EXACT_MASS>
243.997633512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008572762638673485

> <JCHEM_AVERAGE_POLARIZABILITY>
22.802009985283355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.7782465169999999

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.066506730756728

> <JCHEM_PKA_STRONGEST_BASIC>
-5.206394622299379

> <JCHEM_POLAR_SURFACE_AREA>
80.47

> <JCHEM_REFRACTIVITY>
69.21569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03294

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02893

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide

$$$$