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IFLAB-ZINC00940569

 MMsINC code: MMs01981090
Type: Neutral
Formula: C13H7ClF3NO4S
SMILES:   Clc1ccc(S(=O)(=O)c2cc(ccc2[N+](=O)[O-])C(F)(F)F)cc1
InChI:   InChI=1/C13H7ClF3NO4S/c14-9-2-4-10(5-3-9)23(21,22)12-7-8(13(15,16)17)1-6-11(12)18(19)20/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.715 g/mol  logS: -5.9305  SlogP: 4.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142308  Sterimol/B1: 3.7026  Sterimol/B2: 4.53497  Sterimol/B3: 4.63364
  Sterimol/B4: 4.69083  Sterimol/L: 14.1742 
 
 Surface and Volume Properties
  Accessible surface: 489.397  Positive charged surface: 122.575  Negative charged surface: 366.822  Volume: 256.75
  Hydrophobic surface: 283.166  Hydrophilic surface: 206.231
 
 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.