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CHEMBRIDGE-ZINC00520162

 MMsINC code: MMs00630839
Type: Neutral
Formula: C18H15FN2OS
SMILES:   S(CC(=O)Nc1ccc(F)cc1)c1c2nc(ccc2ccc1)C
InChI:   InChI=1/C18H15FN2OS/c1-12-5-6-13-3-2-4-16(18(13)20-12)23-11-17(22)21-15-9-7-14(19)8-10-15/h2-10H,11H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.395 g/mol  logS: -5.59962  SlogP: 4.41312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118494  Sterimol/B1: 1.969  Sterimol/B2: 2.51096  Sterimol/B3: 2.95693
  Sterimol/B4: 8.69654  Sterimol/L: 17.8385 
 
 Surface and Volume Properties
  Accessible surface: 574.82  Positive charged surface: 310.454  Negative charged surface: 259.048  Volume: 299.5
  Hydrophobic surface: 490.465  Hydrophilic surface: 84.355
 
 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.