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ENAMINE-ZINC06589984

 MMsINC code: MMs01681097
Type: Neutral
Formula: C15H8F3N3S
SMILES:   s1cccc1C1=Nc2n(nc3c2cccc3)C(=C1)C(F)(F)F
InChI:   InChI=1/C15H8F3N3S/c16-15(17,18)13-8-11(12-6-3-7-22-12)19-14-9-4-1-2-5-10(9)20-21(13)14/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.31 g/mol  logS: -5.70628  SlogP: 5.0553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00787711  Sterimol/B1: 2.51466  Sterimol/B2: 2.63551  Sterimol/B3: 2.64063
  Sterimol/B4: 8.07641  Sterimol/L: 15.1783 
 
 Surface and Volume Properties
  Accessible surface: 501.724  Positive charged surface: 169.25  Negative charged surface: 326.909  Volume: 260
  Hydrophobic surface: 367.52  Hydrophilic surface: 134.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.