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OTAVA-ZINC05376574

 MMsINC code: MMs02595919
Type: Neutral
Formula: C20H12ClFN2O2S
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C/1\S\C(\NC\1=O)=N\c1ccccc1F
InChI:   InChI=1/C20H12ClFN2O2S/c21-14-6-2-1-5-13(14)17-10-9-12(26-17)11-18-19(25)24-20(27-18)23-16-8-4-3-7-15(16)22/h1-11H,(H,23,24,25)/b18-11+

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Potential Energy
Epot(MMFF94)=89.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.845 g/mol  logS: -8.18531  SlogP: 5.6307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244294  Sterimol/B1: 2.15725  Sterimol/B2: 3.7671  Sterimol/B3: 4.87377
  Sterimol/B4: 6.23591  Sterimol/L: 18.7274 
 
 Surface and Volume Properties
  Accessible surface: 618.545  Positive charged surface: 295.131  Negative charged surface: 323.414  Volume: 337.75
  Hydrophobic surface: 520.65  Hydrophilic surface: 97.895
 
 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.