Mrv1572004221605152D          

 18 19  0  0  0  0            999 V2000
    3.6183   -2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    1.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    1.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018903

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O2S2/c1-2-9-12-13-10(17-9)14-18(15,16)8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,13,14)

> <INCHI_KEY>
SVYBEBLNQGDRHF-UHFFFAOYSA-N

> <FORMULA>
C10H12N4O2S2

> <MOLECULAR_WEIGHT>
284.35

> <EXACT_MASS>
284.04016799

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.919602098158336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.9148818116666662

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.704359754560309

> <JCHEM_PKA_STRONGEST_BASIC>
1.9453077161719232

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
71.4627

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
SETD

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sulfaethidole

> <CAS>
94-19-9

> <SYNONYMS>
sulfathidole

$$$$