TDB
  Mrv0541 02241214122D          

 17 18  0  0  0  0            999 V2000
   -1.6222    1.3196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    1.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -0.1728    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -0.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -0.1728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -0.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    0.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08605

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCS(=O)(=O)N1N=CC2=C(C=C(C)S2)B1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=TVXLILKNSPCVRB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.332940467109626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
272.046064138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13BN2O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-2-(propane-1-sulfonyl)-1H,2H-thieno[3,2-d][1,2,3]diazaborinin-1-ol

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.6950000000000005

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
272.152

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0911929667243685

> <JCHEM_PKA_STRONGEST_BASIC>
1.2371095856347079

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
62.851600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-2-(propane-1-sulfonyl)thieno[3,2-d][1,2,3]diazaborinin-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08605

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL

$$$$