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PUBCHEM-ZINC03170936

 MMsINC code: MMs03004662
Type: Neutral
Formula: C20H14Cl2F6N2O2S
SMILES:   Clc1cccc(Cl)c1Cc1c(n(S(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n
c1C)C
InChI:   InChI=1/C20H14Cl2F6N2O2S/c1-10-15(9-16-17(21)4-3-5-18(16)22)11(2)30(29-10)33(31,32)14-7-12(19(23,24)25)6-13(8-14)20(26,27)28/h3-8H,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.304 g/mol  logS: -7.77327  SlogP: 7.29511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812949  Sterimol/B1: 2.41869  Sterimol/B2: 3.62005  Sterimol/B3: 5.27917
  Sterimol/B4: 7.49714  Sterimol/L: 16.84 
 
 Surface and Volume Properties
  Accessible surface: 648.636  Positive charged surface: 191.127  Negative charged surface: 457.508  Volume: 386.625
  Hydrophobic surface: 375.523  Hydrophilic surface: 273.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.