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ENAMINE-ZINC05795552

 MMsINC code: MMs01639673
Type: Neutral
Formula: C15H10F3N5OS
SMILES:   S(CC(=O)Nc1ccc(F)cc1F)c1nnnn1-c1cc(F)ccc1
InChI:   InChI=1/C15H10F3N5OS/c16-9-2-1-3-11(6-9)23-15(20-21-22-23)25-8-14(24)19-13-5-4-10(17)7-12(13)18/h1-7H,8H2,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.339 g/mol  logS: -5.55784  SlogP: 2.8104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216174  Sterimol/B1: 2.097  Sterimol/B2: 3.58881  Sterimol/B3: 3.79476
  Sterimol/B4: 6.33031  Sterimol/L: 17.4514 
 
 Surface and Volume Properties
  Accessible surface: 567.827  Positive charged surface: 232.813  Negative charged surface: 301.212  Volume: 289.125
  Hydrophobic surface: 454.343  Hydrophilic surface: 113.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.