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CHEMBLOCK-ZINC01062031

 MMsINC code: MMs00512016
Type: Neutral
Formula: C14H11FN2O2S
SMILES:   S(=O)(=O)(Nc1cccc(F)c1C)c1ccccc1C#N
InChI:   InChI=1/C14H11FN2O2S/c1-10-12(15)6-4-7-13(10)17-20(18,19)14-8-3-2-5-11(14)9-16/h2-8,17H,1H3

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Potential Energy
Epot(MMFF94)=42.0492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.318 g/mol  logS: -3.8531  SlogP: 2.8066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137935  Sterimol/B1: 3.51915  Sterimol/B2: 3.84522  Sterimol/B3: 4.39235
  Sterimol/B4: 6.05349  Sterimol/L: 12.4764 
 
 Surface and Volume Properties
  Accessible surface: 464.983  Positive charged surface: 210.081  Negative charged surface: 254.903  Volume: 247.75
  Hydrophobic surface: 340.355  Hydrophilic surface: 124.628
 
 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.