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KEYORGANICS-ZINC04053771

 MMsINC code: MMs02119968
Type: Neutral
Formula: C13H11F3N2OS
SMILES:   s1c(C(=O)C)c(nc1Nc1ccc(cc1)C(F)(F)F)C
InChI:   InChI=1/C13H11F3N2OS/c1-7-11(8(2)19)20-12(17-7)18-10-5-3-9(4-6-10)13(14,15)16/h3-6H,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.304 g/mol  logS: -4.3117  SlogP: 4.72802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270598  Sterimol/B1: 2.04824  Sterimol/B2: 2.55777  Sterimol/B3: 3.21007
  Sterimol/B4: 6.51596  Sterimol/L: 15.4551 
 
 Surface and Volume Properties
  Accessible surface: 484.154  Positive charged surface: 214.814  Negative charged surface: 269.34  Volume: 245.5
  Hydrophobic surface: 318.108  Hydrophilic surface: 166.046
 
 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.