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KEYORGANICS-ZINC01390456

 MMsINC code: MMs02099344
Type: Neutral
Formula: C14H12F3NO2S
SMILES:   s1c2c(cc(cc2)C(F)(F)F)cc1C(=O)N1CCOCC1
InChI:   InChI=1/C14H12F3NO2S/c15-14(16,17)10-1-2-11-9(7-10)8-12(21-11)13(19)18-3-5-20-6-4-18/h1-2,7-8H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.315 g/mol  logS: -4.4264  SlogP: 3.704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480413  Sterimol/B1: 2.87531  Sterimol/B2: 2.94392  Sterimol/B3: 3.72406
  Sterimol/B4: 5.29614  Sterimol/L: 15.5987 
 
 Surface and Volume Properties
  Accessible surface: 488.693  Positive charged surface: 252.298  Negative charged surface: 231.381  Volume: 253.375
  Hydrophobic surface: 337.956  Hydrophilic surface: 150.737
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.