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ENAMINE-ZINC06251761

 MMsINC code: MMs01660218
Type: Neutral
Formula: C15H10F3N3OS
SMILES:   s1c2c(nc1NNC(=O)c1ccccc1C(F)(F)F)cccc2
InChI:   InChI=1/C15H10F3N3OS/c16-15(17,18)10-6-2-1-5-9(10)13(22)20-21-14-19-11-7-3-4-8-12(11)23-14/h1-8H,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.325 g/mol  logS: -5.39556  SlogP: 4.3835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00408417  Sterimol/B1: 2.55565  Sterimol/B2: 2.63595  Sterimol/B3: 2.64116
  Sterimol/B4: 6.28996  Sterimol/L: 16.8041 
 
 Surface and Volume Properties
  Accessible surface: 526.008  Positive charged surface: 221.826  Negative charged surface: 304.182  Volume: 273
  Hydrophobic surface: 349.12  Hydrophilic surface: 176.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.