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CHEMBRIDGE-ZINC04393963

 MMsINC code: MMs00769107
Type: Neutral
Formula: C20H17ClN2O2S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc(Cc2ccccc2)c(C)c1C(=O)N
InChI:   InChI=1/C20H17ClN2O2S/c1-12-16(11-13-5-3-2-4-6-13)26-20(17(12)18(22)24)23-19(25)14-7-9-15(21)10-8-14/h2-10H,11H2,1H3,(H2,22,24)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.887 g/mol  logS: -6.42261  SlogP: 4.65189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072552  Sterimol/B1: 3.0387  Sterimol/B2: 3.18538  Sterimol/B3: 4.70728
  Sterimol/B4: 7.77233  Sterimol/L: 18.058 
 
 Surface and Volume Properties
  Accessible surface: 629.716  Positive charged surface: 308.23  Negative charged surface: 321.485  Volume: 348.625
  Hydrophobic surface: 502.67  Hydrophilic surface: 127.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.