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OTAVA-ZINC00074828

 MMsINC code: MMs02553833
Type: Neutral
Formula: C14H9F3N2O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1ccccc1C#N
InChI:   InChI=1/C14H9F3N2O2S/c15-14(16,17)11-5-3-6-12(8-11)19-22(20,21)13-7-2-1-4-10(13)9-18/h1-8,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.298 g/mol  logS: -4.4542  SlogP: 3.68938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343453  Sterimol/B1: 2.92398  Sterimol/B2: 3.07612  Sterimol/B3: 5.95459
  Sterimol/B4: 6.58759  Sterimol/L: 11.3137 
 
 Surface and Volume Properties
  Accessible surface: 485.007  Positive charged surface: 179.614  Negative charged surface: 305.392  Volume: 256.375
  Hydrophobic surface: 255.439  Hydrophilic surface: 229.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.