Mrv1909 01012015242D          

 14 14  0  0  0  0            999 V2000
   -0.2136    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    0.2932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    1.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -0.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -0.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -1.1180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881    0.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13726

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)

> <INCHI_KEY>
BRBKOPJOKNSWSG-UHFFFAOYSA-N

> <FORMULA>
C7H10N4O2S

> <MOLECULAR_WEIGHT>
214.24

> <EXACT_MASS>
214.052446752

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.839772706903798

> <JCHEM_AVERAGE_POLARIZABILITY>
20.38493618202816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)guanidine

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.5247584163333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.532590597603436

> <JCHEM_PKA_STRONGEST_BASIC>
7.720327438886685

> <JCHEM_POLAR_SURFACE_AREA>
122.05999999999999

> <JCHEM_REFRACTIVITY>
63.75300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfaguanidine

> <SYNONYMS>
Sulfaguanidina; Sulfaguanidine; Sulfaguanidinum

$$$$