C02
  Mrv0541 02241213282D          

 30 33  0  0  0  0            999 V2000
   -3.9222    2.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    3.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    2.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    2.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -0.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373    0.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -0.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -1.5461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -3.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -3.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -1.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -1.5461    0.0000 O   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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07508

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(NS(=O)(=O)C1=CC=CC=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)

> <INCHI_KEY>
MEUAVGJWGDPTLF-UHFFFAOYSA-N

> <FORMULA>
C22H21N5O2S

> <MOLECULAR_WEIGHT>
419.499

> <EXACT_MASS>
419.141595631

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9330974168427051

> <JCHEM_AVERAGE_POLARIZABILITY>
45.133141933783875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(5-benzenesulfonamido-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.5779096861224717

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.675751370115598

> <JCHEM_PKA_STRONGEST_BASIC>
11.508951629517055

> <JCHEM_POLAR_SURFACE_AREA>
113.85999999999999

> <JCHEM_REFRACTIVITY>
127.53250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07508

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE

$$$$