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KEYORGANICS-ZINC01394651

 MMsINC code: MMs02102231
Type: Neutral
Formula: C15H12F6N2OS
SMILES:   S(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C15H12F6N2OS/c1-2-11-6-12(24)23-13(22-11)25-7-8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h3-6H,2,7H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.328 g/mol  logS: -6.10337  SlogP: 5.6265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118533  Sterimol/B1: 2.71771  Sterimol/B2: 3.14281  Sterimol/B3: 5.74008
  Sterimol/B4: 6.65746  Sterimol/L: 14.7045 
 
 Surface and Volume Properties
  Accessible surface: 580.409  Positive charged surface: 221.954  Negative charged surface: 358.455  Volume: 289.5
  Hydrophobic surface: 217.06  Hydrophilic surface: 363.349
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.