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PUBCHEM-ZINC03111389

 MMsINC code: MMs02995501
Type: Neutral
Formula: C9H2Cl2F7NO4S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]
InChI:   InChI=1/C9H2Cl2F7NO4S/c10-3-1-4(11)6(2-5(3)19(20)21)24(22,23)9(17,18)7(12,13)8(14,15)16/h1-2H

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Potential Energy
Epot(MMFF94)=80.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.076 g/mol  logS: -6.33001  SlogP: 5.7254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885103  Sterimol/B1: 3.56479  Sterimol/B2: 3.84463  Sterimol/B3: 3.88439
  Sterimol/B4: 5.48208  Sterimol/L: 14.0874 
 
 Surface and Volume Properties
  Accessible surface: 463.933  Positive charged surface: 55.6942  Negative charged surface: 408.238  Volume: 241.625
  Hydrophobic surface: 173.415  Hydrophilic surface: 290.518
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.