INQ
  Mrv0541 02231216492D          

 29 32  0  0  0  0            999 V2000
   -3.6807    0.5107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057    0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -0.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.1781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    0.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    1.3357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -2.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -1.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    0.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    1.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 29  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03262

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC2=C(S1)S(=O)(=O)N(C(CN1CCOCC1)=C2)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)

> <INCHI_KEY>
PZLYYZPXSSNGJS-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O6S3

> <MOLECULAR_WEIGHT>
457.544

> <EXACT_MASS>
457.043597425

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07200428394016992

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36603743546621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxyphenyl)-3-[(morpholin-4-yl)methyl]-1,1-dioxo-2H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.0215628873333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.400477260298313

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.116445149010724

> <JCHEM_PKA_STRONGEST_BASIC>
4.51323414821574

> <JCHEM_POLAR_SURFACE_AREA>
130.24

> <JCHEM_REFRACTIVITY>
108.91810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03262

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01890

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]

$$$$