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NCID-ZINC01670003

 MMsINC code: MMs02306099
Type: Ionized
Formula: C6H5N2O5S-
SMILES:   S(=O)(=O)([O-])c1ccc([N+](=O)[O-])cc1N
InChI:   InChI=1/C6H6N2O5S/c7-5-3-4(8(9)10)1-2-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.181 g/mol  logS: -2.01758  SlogP: 0.0811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319609  Sterimol/B1: 2.65583  Sterimol/B2: 3.0456  Sterimol/B3: 3.04752
  Sterimol/B4: 5.63223  Sterimol/L: 10.9105 
 
 Surface and Volume Properties
  Accessible surface: 346.525  Positive charged surface: 110.379  Negative charged surface: 236.146  Volume: 154.5
  Hydrophobic surface: 112.785  Hydrophilic surface: 233.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs02306098
NCID-ZINC01670003