107
  Mrv0541 02241213012D          

 31 35  0  0  0  0            999 V2000
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   -2.5123    2.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    3.2732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    3.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8379    3.2732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241    2.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    2.1172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    1.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1164   -2.1726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0552   -2.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7959   -4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -4.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -3.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -2.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06844

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1N=C2C=CC3=C(SC=N3)C2=C1CNC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)

> <INCHI_KEY>
MBXKBJLIESPLIK-UHFFFAOYSA-N

> <FORMULA>
C21H15N5O3S2

> <MOLECULAR_WEIGHT>
449.506

> <EXACT_MASS>
449.061630751

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8556074494247499

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38150582885101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[({7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl}methyl)amino]-N-(pyridin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
1.8520547289999993

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.3600461932702

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.227261047838503

> <JCHEM_PKA_STRONGEST_BASIC>
1.7652090288359585

> <JCHEM_POLAR_SURFACE_AREA>
113.41000000000001

> <JCHEM_REFRACTIVITY>
119.40419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06844

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE

$$$$