I48
  Mrv0541 02241213452D          

 27 29  0  0  0  0            999 V2000
   -5.3608    1.5674    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6463    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    0.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    0.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    0.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.3299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -0.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    1.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  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
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB07944

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(OCCNC2=CC=[NH+]C=C2)=CC(NS(=O)(=O)C2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)/p+1

> <INCHI_KEY>
MPTWCWHNLVMCRW-UHFFFAOYSA-O

> <FORMULA>
C20H22N3O3S

> <MOLECULAR_WEIGHT>
384.472

> <EXACT_MASS>
384.138187275

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8130737352887487

> <JCHEM_AVERAGE_POLARIZABILITY>
41.99322782159604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[2-(3-benzenesulfonamido-5-methylphenoxy)ethyl]amino}pyridin-1-ium

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.8395278751061945

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.679665194595079

> <JCHEM_PKA_STRONGEST_BASIC>
8.84793618666339

> <JCHEM_POLAR_SURFACE_AREA>
81.57

> <JCHEM_REFRACTIVITY>
107.77919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07944

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE

$$$$