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OTAVA-ZINC05376590

 MMsINC code: MMs02595931
Type: Neutral
Formula: C22H17ClN2O2S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/S\C(\NC/1=O)=N/c1cc(ccc1C)C
InChI:   InChI=1/C22H17ClN2O2S/c1-13-6-7-14(2)18(10-13)24-22-25-21(26)20(28-22)12-17-8-9-19(27-17)15-4-3-5-16(23)11-15/h3-12H,1-2H3,(H,24,25,26)/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -8.52472  SlogP: 6.10844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254315  Sterimol/B1: 2.43803  Sterimol/B2: 3.13101  Sterimol/B3: 4.37442
  Sterimol/B4: 7.32819  Sterimol/L: 20.4037 
 
 Surface and Volume Properties
  Accessible surface: 667.047  Positive charged surface: 341.956  Negative charged surface: 325.091  Volume: 369.625
  Hydrophobic surface: 574.29  Hydrophilic surface: 92.757
 
 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.