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NCID-ZINC01713095

 MMsINC code: MMs02339681
Type: Neutral
Formula: C8H6ClF3O2S
SMILES:   ClC(F)C(S(=O)(=O)c1ccccc1)(F)F
InChI:   InChI=1/C8H6ClF3O2S/c9-7(10)8(11,12)15(13,14)6-4-2-1-3-5-6/h1-5,7H/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.647 g/mol  logS: -3.25457  SlogP: 3.4273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107958  Sterimol/B1: 3.41376  Sterimol/B2: 3.6163  Sterimol/B3: 3.62598
  Sterimol/B4: 3.87874  Sterimol/L: 12.2838 
 
 Surface and Volume Properties
  Accessible surface: 387.999  Positive charged surface: 113.367  Negative charged surface: 274.632  Volume: 182.125
  Hydrophobic surface: 192.447  Hydrophilic surface: 195.552
 
 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.