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KEYORGANICS-ZINC01383212

 MMsINC code: MMs02094529
Type: Neutral
Formula: C16H10ClNOS
SMILES:   Clc1ccc(cc1)COc1c2c(sc1C#N)cccc2
InChI:   InChI=1/C16H10ClNOS/c17-12-7-5-11(6-8-12)10-19-16-13-3-1-2-4-14(13)20-15(16)9-18/h1-8H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.781 g/mol  logS: -5.94173  SlogP: 5.27178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175657  Sterimol/B1: 2.56451  Sterimol/B2: 2.58044  Sterimol/B3: 2.9539
  Sterimol/B4: 8.25658  Sterimol/L: 15.597 
 
 Surface and Volume Properties
  Accessible surface: 513.397  Positive charged surface: 207.438  Negative charged surface: 300.993  Volume: 270.625
  Hydrophobic surface: 434.034  Hydrophilic surface: 79.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.