NHB
  Mrv0541 02231216332D          

 26 28  0  0  0  0            999 V2000
   -1.1821    3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    4.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    3.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.4244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -0.0277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -0.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    0.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -3.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -4.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -3.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -4.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02917

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C1=CC=C(C=C1)C(=O)NO)S(=O)(=O)C1=CC=C(S1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)

> <INCHI_KEY>
LFGYSFPVLMPUPE-UHFFFAOYSA-N

> <FORMULA>
C17H15N3O4S2

> <MOLECULAR_WEIGHT>
389.449

> <EXACT_MASS>
389.050397363

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00580923709790422

> <JCHEM_AVERAGE_POLARIZABILITY>
38.71666984376988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-4-[N-methyl5-(pyridin-2-yl)thiophene-2-sulfonamido]benzamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.2905930046666665

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.76349066088318

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.22458084807336

> <JCHEM_PKA_STRONGEST_BASIC>
3.0711998178492457

> <JCHEM_POLAR_SURFACE_AREA>
99.60000000000001

> <JCHEM_REFRACTIVITY>
97.28699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02917

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02343

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxy-4-(Methyl{[5-(2-Pyridinyl)-2-Thienyl]Sulfonyl}Amino)Benzamide

$$$$