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CHEMBRIDGE-ZINC01113032

 MMsINC code: MMs00662399
Type: Neutral
Formula: C22H17ClN2O2S
SMILES:   Clc1cccc(NC(=O)Cn2cc(c3c2cccc3)C(=O)c2sccc2)c1C
InChI:   InChI=1/C22H17ClN2O2S/c1-14-17(23)7-4-8-18(14)24-21(26)13-25-12-16(15-6-2-3-9-19(15)25)22(27)20-10-5-11-28-20/h2-12H,13H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=118.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -6.33946  SlogP: 5.80072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109214  Sterimol/B1: 2.30268  Sterimol/B2: 5.14598  Sterimol/B3: 6.16523
  Sterimol/B4: 8.44911  Sterimol/L: 16.6119 
 
 Surface and Volume Properties
  Accessible surface: 653.457  Positive charged surface: 297.959  Negative charged surface: 349.741  Volume: 367.5
  Hydrophobic surface: 585.869  Hydrophilic surface: 67.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.