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PUBCHEM-ZINC00020475

 MMsINC code: MMs02626797
Type: Neutral
Formula: C13H9FN2S
SMILES:   S(c1cccc(N)c1C#N)c1cc(F)ccc1
InChI:   InChI=1/C13H9FN2S/c14-9-3-1-4-10(7-9)17-13-6-2-5-12(16)11(13)8-15/h1-7H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7232 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: 0.0980092  Sterimol/B1: 2.48898  Sterimol/B2: 4.37722  Sterimol/B3: 5.07552
  Sterimol/B4: 5.14331  Sterimol/L: 13.1812 
 
 Surface and Volume Properties
  Accessible surface: 440.694  Positive charged surface: 217.654  Negative charged surface: 223.04  Volume: 221.25
  Hydrophobic surface: 294.941  Hydrophilic surface: 145.753
 
 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.