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ASINEX-ZINC00304861

 MMsINC code: MMs00114808
Type: Neutral
Formula: C13H11ClN2O5S
SMILES:   Clc1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C13H11ClN2O5S/c1-21-12-7-6-9(14)8-10(12)15-22(19,20)13-5-3-2-4-11(13)16(17)18/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.759 g/mol  logS: -4.62162  SlogP: 3.0576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117274  Sterimol/B1: 3.60414  Sterimol/B2: 3.65472  Sterimol/B3: 4.54075
  Sterimol/B4: 6.79151  Sterimol/L: 13.1592 
 
 Surface and Volume Properties
  Accessible surface: 495.898  Positive charged surface: 229.649  Negative charged surface: 266.249  Volume: 267.75
  Hydrophobic surface: 362.743  Hydrophilic surface: 133.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.