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ASINEX-ZINC04313580

 MMsINC code: MMs00324694
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2)ccc1C
InChI:   InChI=1/C13H11ClN2O4S/c1-9-5-6-10(7-13(9)14)15-21(19,20)12-4-2-3-11(8-12)16(17)18/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4887 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: 0.196039  Sterimol/B1: 2.75766  Sterimol/B2: 3.66318  Sterimol/B3: 4.63258
  Sterimol/B4: 6.49384  Sterimol/L: 13.7998 
 
 Surface and Volume Properties
  Accessible surface: 499.913  Positive charged surface: 193.74  Negative charged surface: 306.173  Volume: 259.625
  Hydrophobic surface: 337.713  Hydrophilic surface: 162.2
 
 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.