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OTAVA-ZINC05376564

 MMsINC code: MMs02595910
Type: Neutral
Formula: C22H17ClN2O2S
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\1/S\C(\NC/1=O)=N/c1ccccc1CC
InChI:   InChI=1/C22H17ClN2O2S/c1-2-14-7-3-6-10-18(14)24-22-25-21(26)20(28-22)13-15-11-12-19(27-15)16-8-4-5-9-17(16)23/h3-13H,2H2,1H3,(H,24,25,26)/b20-13+

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Potential Energy
Epot(MMFF94)=77.4947 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: 0.0382184  Sterimol/B1: 2.43838  Sterimol/B2: 3.63122  Sterimol/B3: 4.1225
  Sterimol/B4: 8.49941  Sterimol/L: 18.3365 
 
 Surface and Volume Properties
  Accessible surface: 666.613  Positive charged surface: 358.973  Negative charged surface: 307.64  Volume: 370.625
  Hydrophobic surface: 550.776  Hydrophilic surface: 115.837
 
 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.