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PUBCHEM-ZINC06332894

 MMsINC code: MMs03675838
Type: Neutral
Formula: C12H5F6NO2S
SMILES:   S(=O)(=O)(Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1
InChI:   InChI=1/C12H5F6NO2S/c13-5-1-3-6(4-2-5)22(20,21)19-12-10(17)8(15)7(14)9(16)11(12)18/h1-4,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.231 g/mol  logS: -4.8166  SlogP: 3.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234841  Sterimol/B1: 2.55243  Sterimol/B2: 2.60693  Sterimol/B3: 5.13553
  Sterimol/B4: 6.58682  Sterimol/L: 11.5929 
 
 Surface and Volume Properties
  Accessible surface: 445.301  Positive charged surface: 153.637  Negative charged surface: 291.664  Volume: 229.25
  Hydrophobic surface: 368.145  Hydrophilic surface: 77.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.