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PUBCHEM-ZINC06092525

 MMsINC code: MMs03538647
Type: Neutral
Formula: C14H8ClF6NO2S
SMILES:   Clc1cc(ccc1NS(=O)(=O)c1cc(ccc1)C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C14H8ClF6NO2S/c15-11-7-9(14(19,20)21)4-5-12(11)22-25(23,24)10-3-1-2-8(6-10)13(16,17)18/h1-7,22H

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Potential Energy
Epot(MMFF94)=73.7346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.73 g/mol  logS: -5.89411  SlogP: 5.8014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188858  Sterimol/B1: 2.52026  Sterimol/B2: 2.86775  Sterimol/B3: 6.1531
  Sterimol/B4: 6.7108  Sterimol/L: 14.3435 
 
 Surface and Volume Properties
  Accessible surface: 525.266  Positive charged surface: 126.165  Negative charged surface: 399.102  Volume: 278.625
  Hydrophobic surface: 244.606  Hydrophilic surface: 280.66
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.