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MAYBRIDGE-ZINC04297019

 MMsINC code: MMs02163016
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(cc2[N+](=O)[O-])C)cc1
InChI:   InChI=1/C13H11ClN2O4S/c1-9-2-7-12(13(8-9)16(17)18)15-21(19,20)11-5-3-10(14)4-6-11/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9452 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: 0.246095  Sterimol/B1: 3.66857  Sterimol/B2: 4.06671  Sterimol/B3: 4.962
  Sterimol/B4: 6.39012  Sterimol/L: 12.5738 
 
 Surface and Volume Properties
  Accessible surface: 496.102  Positive charged surface: 190.252  Negative charged surface: 305.85  Volume: 262.75
  Hydrophobic surface: 354.26  Hydrophilic surface: 141.842
 
 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.