IH6
  Mrv0541 02241213462D          

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M  END
> <DATABASE_ID>
DB07964

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N(CCSC1(C)C)S(=O)(=O)C1=CC=C(OCC#CC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1

> <INCHI_KEY>
CVZIHNYAZLXRRS-HNNXBMFYSA-N

> <FORMULA>
C17H22N2O5S2

> <MOLECULAR_WEIGHT>
398.497

> <EXACT_MASS>
398.097013204

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.019583318929062406

> <JCHEM_AVERAGE_POLARIZABILITY>
40.54777163280419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-4-[4-(but-2-yn-1-yloxy)benzenesulfonyl]-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.8199478363333328

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.72637609746245

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.699524399297827

> <JCHEM_PKA_STRONGEST_BASIC>
-4.925871599701735

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
101.33169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07964

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE

$$$$