Mrv1909 01012015212D          

 14 14  0  0  0  0            999 V2000
   -0.6171   -1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795   -0.3096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -0.3031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -1.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    0.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -0.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    1.1281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    0.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13699

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4H,8H2,(H3,9,10,13)

> <INCHI_KEY>
UEMLYRZWLVXWRU-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O2S2

> <MOLECULAR_WEIGHT>
231.29

> <EXACT_MASS>
231.01361889

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8807470326958989

> <JCHEM_AVERAGE_POLARIZABILITY>
21.754577799815287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-aminobenzenesulfonyl)thiourea

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.29528298799999997

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.31271281745568

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1316044009998585

> <JCHEM_PKA_STRONGEST_BASIC>
2.2517085910483616

> <JCHEM_POLAR_SURFACE_AREA>
98.21

> <JCHEM_REFRACTIVITY>
59.14979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13699

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfathiourea

> <SYNONYMS>
1-sulfanilyl-2-thiourea; 4-amino-N-(aminothioxomethyl)benzenesulfonamide; p-aminobenzenesulfonylthiourea; p-aminophenylsulfonylthiourea; Sulfathiocarbamide; Sulfathiourea; Sulfathiourée; Sulfatiourea; Sulphathiourea

> <INTERNATIONAL_BRANDS>
Badional; Fontamide

$$$$