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KEYORGANICS-ZINC01401511

 MMsINC code: MMs02106803
Type: Neutral
Formula: C13H12FNS
SMILES:   S(Cc1ccc(N)cc1)c1ccc(F)cc1
InChI:   InChI=1/C13H12FNS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6028 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: 0.0664408  Sterimol/B1: 2.42093  Sterimol/B2: 3.50888  Sterimol/B3: 4.2426
  Sterimol/B4: 4.82561  Sterimol/L: 15.5698 
 
 Surface and Volume Properties
  Accessible surface: 448.722  Positive charged surface: 238.607  Negative charged surface: 210.116  Volume: 221
  Hydrophobic surface: 353.197  Hydrophilic surface: 95.525
 
 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.