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IBS-ZINC00459666

 MMsINC code: MMs01736365
Type: Neutral
Formula: C15H9ClFNO2S
SMILES:   Clc1cccc(F)c1\C=C(/S(=O)(=O)c1ccccc1)\C#N
InChI:   InChI=1/C15H9ClFNO2S/c16-14-7-4-8-15(17)13(14)9-12(10-18)21(19,20)11-5-2-1-3-6-11/h1-9H/b12-9+

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Potential Energy
Epot(MMFF94)=81.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.759 g/mol  logS: -5.27148  SlogP: 3.81748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112168  Sterimol/B1: 2.16603  Sterimol/B2: 3.39862  Sterimol/B3: 5.28531
  Sterimol/B4: 5.65086  Sterimol/L: 14.0815 
 
 Surface and Volume Properties
  Accessible surface: 494.153  Positive charged surface: 190.348  Negative charged surface: 303.804  Volume: 264.875
  Hydrophobic surface: 398.256  Hydrophilic surface: 95.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.