Mrv1572004221607002D          

 20 21  0  0  0  0            999 V2000
    2.7978   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -0.8119    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
    3.2827   -1.2968    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020757

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h4-7H,13H2,1-3H3,(H,15,16)

> <INCHI_KEY>
DVQVBLBKEXITIK-UHFFFAOYSA-N

> <FORMULA>
C12H16N4O2S2

> <MOLECULAR_WEIGHT>
312.41

> <EXACT_MASS>
312.071468119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.768709476454873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.013882392

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.697942928953658

> <JCHEM_PKA_STRONGEST_BASIC>
1.9343856705737448

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
80.53819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glybuthiazol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glybuthiazol

> <CAS>
535-65-9

$$$$