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ASINEX-ZINC03884717

 MMsINC code: MMs00291854
Type: Ionized
Formula: C13H9N2O6S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H10N2O6S/c16-13(17)9-4-6-10(7-5-9)14-22(20,21)12-3-1-2-11(8-12)15(18)19/h1-8,14H,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=43.5893 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: 0.282855  Sterimol/B1: 2.56609  Sterimol/B2: 5.05261  Sterimol/B3: 5.14222
  Sterimol/B4: 6.32518  Sterimol/L: 12.5511 
 
 Surface and Volume Properties
  Accessible surface: 492.078  Positive charged surface: 176.928  Negative charged surface: 315.15  Volume: 256.75
  Hydrophobic surface: 236.776  Hydrophilic surface: 255.302
 
 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:


MMs00291853
ASINEX-ZINC03884717