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PUBCHEM-ZINC06392596

 MMsINC code: MMs03703732
Type: Neutral
Formula: C13H12FNS
SMILES:   S(Cc1ccccc1F)c1ccccc1N
InChI:   InChI=1/C13H12FNS/c14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)15/h1-8H,9,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.31 g/mol  logS: -4.19004  SlogP: 3.9666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792807  Sterimol/B1: 2.42078  Sterimol/B2: 4.21818  Sterimol/B3: 4.39657
  Sterimol/B4: 5.0618  Sterimol/L: 14.4159 
 
 Surface and Volume Properties
  Accessible surface: 447.642  Positive charged surface: 239.936  Negative charged surface: 207.706  Volume: 223.25
  Hydrophobic surface: 368.656  Hydrophilic surface: 78.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.