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CHEMDIV-ZINC06941805

MMsINC code: MMs01066363

Type: Neutral
Formula: C17H15ClN2O3S
SMILES:   Clc1cc(C)c(NS(=O)(=O)c2ccc(cc2)-c2onc(c2)C)cc1
InChI:   InChI=1/C17H15ClN2O3S/c1-11-9-14(18)5-8-16(11)20-24(21,22)15-6-3-13(4-7-15)17-10-12(2)19-23-17/h3-10,20H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.7231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.837 g/mol  logS: -5.2964  SlogP: 4.41264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141835  Sterimol/B1: 2.35249  Sterimol/B2: 5.17174  Sterimol/B3: 6.67489
  Sterimol/B4: 6.73207  Sterimol/L: 15.1714 
 
 Surface and Volume Properties
  Accessible surface: 577.919  Positive charged surface: 261.119  Negative charged surface: 316.8  Volume: 311.875
  Hydrophobic surface: 477.786  Hydrophilic surface: 100.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.