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OTAVA-ZINC05376580

 MMsINC code: MMs02595923
Type: Neutral
Formula: C22H17ClN2O2S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/S\C(\NC/1=O)=N/c1ccccc1CC
InChI:   InChI=1/C22H17ClN2O2S/c1-2-14-6-3-4-9-18(14)24-22-25-21(26)20(28-22)13-17-10-11-19(27-17)15-7-5-8-16(23)12-15/h3-13H,2H2,1H3,(H,24,25,26)/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -8.56602  SlogP: 6.05397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208864  Sterimol/B1: 2.45749  Sterimol/B2: 3.27957  Sterimol/B3: 3.36627
  Sterimol/B4: 8.43148  Sterimol/L: 20.1853 
 
 Surface and Volume Properties
  Accessible surface: 667.406  Positive charged surface: 345.608  Negative charged surface: 321.798  Volume: 371.625
  Hydrophobic surface: 554.195  Hydrophilic surface: 113.211
 
 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.