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ENAMINE-ZINC03368421

 MMsINC code: MMs01400124
Type: Neutral
Formula: C13H9FN2O2S
SMILES:   S(=O)(=O)(Nc1ccccc1F)c1cc(ccc1)C#N
InChI:   InChI=1/C13H9FN2O2S/c14-12-6-1-2-7-13(12)16-19(17,18)11-5-3-4-10(8-11)9-15/h1-8,16H

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Potential Energy
Epot(MMFF94)=45.5099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.291 g/mol  logS: -3.69263  SlogP: 2.49818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251704  Sterimol/B1: 3.57194  Sterimol/B2: 4.6468  Sterimol/B3: 4.77188
  Sterimol/B4: 6.13395  Sterimol/L: 10.8829 
 
 Surface and Volume Properties
  Accessible surface: 453.301  Positive charged surface: 202.926  Negative charged surface: 250.376  Volume: 233.375
  Hydrophobic surface: 299.329  Hydrophilic surface: 153.972
 
 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.