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ASINEX-ZINC00878060

 MMsINC code: MMs00204647
Type: Neutral
Formula: C20H17ClN2O3S
SMILES:   Clc1cc(ccc1OCC)C(=O)Nc1ccc(NC(=O)c2sccc2)cc1
InChI:   InChI=1/C20H17ClN2O3S/c1-2-26-17-10-5-13(12-16(17)21)19(24)22-14-6-8-15(9-7-14)23-20(25)18-4-3-11-27-18/h3-12H,2H2,1H3,(H,22,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=102.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.886 g/mol  logS: -6.24341  SlogP: 5.3048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112469  Sterimol/B1: 3.03792  Sterimol/B2: 3.1668  Sterimol/B3: 3.33471
  Sterimol/B4: 5.17066  Sterimol/L: 23.2834 
 
 Surface and Volume Properties
  Accessible surface: 669.363  Positive charged surface: 327.816  Negative charged surface: 341.548  Volume: 356.25
  Hydrophobic surface: 565.928  Hydrophilic surface: 103.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.