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IBS-ZINC02271642

 MMsINC code: MMs01820346
Type: Neutral
Formula: C7H2Cl2F3NO4S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H2Cl2F3NO4S/c8-3-1-4(9)6(2-5(3)13(14)15)18(16,17)7(10,11)12/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.062 g/mol  logS: -4.92333  SlogP: 3.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913286  Sterimol/B1: 3.40413  Sterimol/B2: 3.41929  Sterimol/B3: 3.63092
  Sterimol/B4: 5.32683  Sterimol/L: 11.7856 
 
 Surface and Volume Properties
  Accessible surface: 394.045  Positive charged surface: 56.3663  Negative charged surface: 337.679  Volume: 194.875
  Hydrophobic surface: 173.957  Hydrophilic surface: 220.088
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.