3D structure for 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE (DB08673)

5327097
  -OEChem-10051721253D

34 35  0     0  0  0  0  0  0999 V2000
   -3.3112    1.4044   -0.4284 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -0.5715    0.1598 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060    0.3611    0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585   -1.9902    0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604    1.3104   -0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -0.6237    0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845   -0.3869   -1.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6114   -0.1058   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390   -0.0372   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764   -0.3605    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1253   -1.1531   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    0.8640   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    0.6195   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -1.0009    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -0.0192    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    1.7701    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.4838   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    1.3287    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -0.9254   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    0.8623   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929   -1.3391    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3677   -0.3299    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706    0.4022    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109   -0.9607   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174   -1.1187   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8349   -2.1678   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -2.0053    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    2.3103   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.8232    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -1.2175   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    2.0530    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -1.9766   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1522    0.3667   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393   -1.2397   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08673

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LPQUJAANWFHCJV-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)C1=CN=C(NC2=CC=C(C=C2)S(N)(=O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17)

> <INCHI_KEY>
LPQUJAANWFHCJV-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O2S2

> <MOLECULAR_WEIGHT>
297.396

> <EXACT_MASS>
297.060568119

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00010853198412289234

> <JCHEM_AVERAGE_POLARIZABILITY>
30.6420996167807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-(propan-2-yl)-1,3-thiazol-2-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.739693717

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.831798756266686

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.72053203643525

> <JCHEM_PKA_STRONGEST_BASIC>
3.4755249510196253

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
75.4357

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE (DB08673)

Structure for 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE (DB08673)