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PUBCHEM-ZINC05212293

 MMsINC code: MMs03224544
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChI:   InChI=1/C13H11ClN2O4S/c1-9-8-11(16(17)18)4-7-13(9)15-21(19,20)12-5-2-10(14)3-6-12/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -4.73171  SlogP: 3.35742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271082  Sterimol/B1: 2.30929  Sterimol/B2: 3.04783  Sterimol/B3: 5.98979
  Sterimol/B4: 7.05895  Sterimol/L: 12.6732 
 
 Surface and Volume Properties
  Accessible surface: 496.382  Positive charged surface: 182.461  Negative charged surface: 313.921  Volume: 263
  Hydrophobic surface: 341.497  Hydrophilic surface: 154.885
 
 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.