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ASINEX-ZINC00323699

 MMsINC code: MMs00118683
Type: Neutral
Formula: C12H14F3NO2S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C12H14F3NO2S/c13-12(14,15)10-5-4-8-16(9-10)19(17,18)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.309 g/mol  logS: -3.01014  SlogP: 3.0695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102051  Sterimol/B1: 2.39545  Sterimol/B2: 3.94362  Sterimol/B3: 4.72517
  Sterimol/B4: 4.86895  Sterimol/L: 13.349 
 
 Surface and Volume Properties
  Accessible surface: 454.785  Positive charged surface: 215.186  Negative charged surface: 239.599  Volume: 237.125
  Hydrophobic surface: 306.177  Hydrophilic surface: 148.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.