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PUBCHEM-ZINC00168333

 MMsINC code: MMs02636112
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H11ClN2O4S/c1-9-2-5-11(6-3-9)21(19,20)15-13-8-10(16(17)18)4-7-12(13)14/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -5.04516  SlogP: 3.35742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231188  Sterimol/B1: 3.19026  Sterimol/B2: 4.10805  Sterimol/B3: 4.93
  Sterimol/B4: 6.86267  Sterimol/L: 12.1517 
 
 Surface and Volume Properties
  Accessible surface: 496.178  Positive charged surface: 187.414  Negative charged surface: 308.764  Volume: 262
  Hydrophobic surface: 341.3  Hydrophilic surface: 154.878
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.