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NCID-ZINC03589721

 MMsINC code: MMs02380624
Type: Ionized
Formula: C13H9N2O6S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N2O6S/c16-13(17)11-3-1-2-4-12(11)14-22(20,21)10-7-5-9(6-8-10)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)=31.9812 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: 0.390853  Sterimol/B1: 2.52015  Sterimol/B2: 4.26944  Sterimol/B3: 5.16688
  Sterimol/B4: 7.56242  Sterimol/L: 11.6801 
 
 Surface and Volume Properties
  Accessible surface: 463.548  Positive charged surface: 170.874  Negative charged surface: 292.674  Volume: 255.125
  Hydrophobic surface: 242.958  Hydrophilic surface: 220.59
 
 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:


MMs02380623
NCID-ZINC03589721