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ASINEX-ZINC04706589

 MMsINC code: MMs00362138
Type: Ionized
Formula: C13H9N2O6S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N2O6S/c16-13(17)9-1-3-10(4-2-9)14-22(20,21)12-7-5-11(6-8-12)15(18)19/h1-8,14H,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=45.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.289 g/mol  logS: -4.0668  SlogP: 0.7591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252444  Sterimol/B1: 2.54615  Sterimol/B2: 4.49081  Sterimol/B3: 5.17191
  Sterimol/B4: 5.93885  Sterimol/L: 12.4403 
 
 Surface and Volume Properties
  Accessible surface: 489.808  Positive charged surface: 177.823  Negative charged surface: 311.985  Volume: 258
  Hydrophobic surface: 234.595  Hydrophilic surface: 255.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00362137
ASINEX-ZINC04706589