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ASINEX-ZINC00341280

 MMsINC code: MMs00121101
Type: Ionized
Formula: C13H9N2O6S-
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C13H10N2O6S/c16-13(17)9-3-1-6-12(7-9)22(20,21)14-10-4-2-5-11(8-10)15(18)19/h1-8,14H,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4076 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: 0.188796  Sterimol/B1: 2.36479  Sterimol/B2: 4.23991  Sterimol/B3: 5.44662
  Sterimol/B4: 5.87466  Sterimol/L: 13.0799 
 
 Surface and Volume Properties
  Accessible surface: 490.718  Positive charged surface: 180.174  Negative charged surface: 310.545  Volume: 255.625
  Hydrophobic surface: 236.866  Hydrophilic surface: 253.852
 
 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:


MMs00121100
ASINEX-ZINC00341280