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MAYBRIDGE-ZINC04300648

 MMsINC code: MMs02163975
Type: Neutral
Formula: C9H5F2NOS
SMILES:   S(CC(=O)c1cc(F)c(F)cc1)C#N
InChI:   InChI=1/C9H5F2NOS/c10-7-2-1-6(3-8(7)11)9(13)4-14-5-12/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.207 g/mol  logS: -3.70496  SlogP: 2.36178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108789  Sterimol/B1: 2.37329  Sterimol/B2: 2.37581  Sterimol/B3: 2.65025
  Sterimol/B4: 5.58984  Sterimol/L: 13.3334 
 
 Surface and Volume Properties
  Accessible surface: 381.076  Positive charged surface: 152.286  Negative charged surface: 228.79  Volume: 173.75
  Hydrophobic surface: 225.274  Hydrophilic surface: 155.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.