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ASINEX-ZINC00420162

 MMsINC code: MMs00133116
Type: Neutral
Formula: C16H14F3NO2S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccccc1C(F)(F)F
InChI:   InChI=1/C16H14F3NO2S/c17-16(18,19)14-7-3-4-8-15(14)23(21,22)20-10-9-12-5-1-2-6-13(12)11-20/h1-8H,9-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.353 g/mol  logS: -4.30676  SlogP: 4.03027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112797  Sterimol/B1: 3.76476  Sterimol/B2: 3.88843  Sterimol/B3: 4.23701
  Sterimol/B4: 4.41129  Sterimol/L: 15.1231 
 
 Surface and Volume Properties
  Accessible surface: 500.196  Positive charged surface: 236.07  Negative charged surface: 264.126  Volume: 279.75
  Hydrophobic surface: 377.291  Hydrophilic surface: 122.905
 
 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.