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MAYBRIDGE-ZINC00074532

 MMsINC code: MMs02127846
Type: Neutral
Formula: C8H5FN2S
SMILES:   S=C(Nc1ccc(F)cc1)C#N
InChI:   InChI=1/C8H5FN2S/c9-6-1-3-7(4-2-6)11-8(12)5-10/h1-4H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.206 g/mol  logS: -3.49428  SlogP: 2.08858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332367  Sterimol/B1: 2.46477  Sterimol/B2: 2.49019  Sterimol/B3: 3.43087
  Sterimol/B4: 5.31651  Sterimol/L: 12.2491 
 
 Surface and Volume Properties
  Accessible surface: 349.321  Positive charged surface: 147.054  Negative charged surface: 202.267  Volume: 154.875
  Hydrophobic surface: 187.524  Hydrophilic surface: 161.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.