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ENAMINE-ZINC05120607

 MMsINC code: MMs01589751
Type: Neutral
Formula: C14H11ClN2O2S
SMILES:   Clc1ccccc1CNS(=O)(=O)c1cc(ccc1)C#N
InChI:   InChI=1/C14H11ClN2O2S/c15-14-7-2-1-5-12(14)10-17-20(18,19)13-6-3-4-11(8-13)9-16/h1-8,17H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.773 g/mol  logS: -4.07598  SlogP: 2.95658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139046  Sterimol/B1: 3.96055  Sterimol/B2: 4.23124  Sterimol/B3: 4.73509
  Sterimol/B4: 4.7882  Sterimol/L: 14.158 
 
 Surface and Volume Properties
  Accessible surface: 507.611  Positive charged surface: 218.231  Negative charged surface: 289.379  Volume: 262.75
  Hydrophobic surface: 346.184  Hydrophilic surface: 161.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.