1581
  Mrv0541 02231215342D          

 18 19  0  0  0  0            999 V2000
    2.4751    0.1279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01581

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

> <INCHI_KEY>
InChIKey=QPPBRPIAZZHUNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.506703454094367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
264.068096338

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(4-methylpyrimidin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.518630977

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
264.304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.991748059703492

> <JCHEM_PKA_STRONGEST_BASIC>
2.0112004528347196

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
68.79240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamerazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01581

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfamerazine

$$$$