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PUBCHEM-ZINC05932908

 MMsINC code: MMs03450847
Type: Neutral
Formula: C13H9ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)c2cccc(N)c2C#N)cc1
InChI:   InChI=1/C13H9ClN2O2S/c14-9-4-6-10(7-5-9)19(17,18)13-3-1-2-12(16)11(13)8-15/h1-7H,16H2

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Potential Energy
Epot(MMFF94)=69.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.746 g/mol  logS: -4.15553  SlogP: 2.62668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154015  Sterimol/B1: 2.7485  Sterimol/B2: 3.4206  Sterimol/B3: 5.04346
  Sterimol/B4: 6.02163  Sterimol/L: 13.0361 
 
 Surface and Volume Properties
  Accessible surface: 459.005  Positive charged surface: 187.47  Negative charged surface: 271.535  Volume: 243.75
  Hydrophobic surface: 308.887  Hydrophilic surface: 150.118
 
 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.