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KEYORGANICS-ZINC04054690

 MMsINC code: MMs02120339
Type: Neutral
Formula: C13H9FN2S
SMILES:   S(c1cccc(F)c1C#N)c1ccccc1N
InChI:   InChI=1/C13H9FN2S/c14-10-4-3-7-12(9(10)8-15)17-13-6-2-1-5-11(13)16/h1-7H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.293 g/mol  logS: -4.59693  SlogP: 3.43078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18956  Sterimol/B1: 3.65353  Sterimol/B2: 3.93037  Sterimol/B3: 4.43347
  Sterimol/B4: 5.61468  Sterimol/L: 12.6786 
 
 Surface and Volume Properties
  Accessible surface: 436.646  Positive charged surface: 215.153  Negative charged surface: 221.493  Volume: 222
  Hydrophobic surface: 297.927  Hydrophilic surface: 138.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.