255
  Mrv0541 02241213052D          

 31 34  0  0  0  0            999 V2000
   -2.1830    1.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    0.3837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.7962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -2.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -0.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    1.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
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 17 16  1  0  0  0  0
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 29 28  1  0  0  0  0
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 31 26  2  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06933

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C1=CN=C2C=CC=C(NC3=CC=CC=N3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)

> <INCHI_KEY>
GJTCKUKIFXWJKG-UHFFFAOYSA-N

> <FORMULA>
C24H24N4O2S

> <MOLECULAR_WEIGHT>
432.538

> <EXACT_MASS>
432.161996722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07473832869623018

> <JCHEM_AVERAGE_POLARIZABILITY>
47.183062548804315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-tert-butyl-4-{5-[(pyridin-2-yl)amino]quinolin-3-yl}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.478503194666668

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.978296501163264

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.139172028700466

> <JCHEM_PKA_STRONGEST_BASIC>
5.816627174263553

> <JCHEM_POLAR_SURFACE_AREA>
83.98

> <JCHEM_REFRACTIVITY>
122.61850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06933

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide

$$$$