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PUBCHEM-ZINC06070010

 MMsINC code: MMs03522908
Type: Ionized
Formula: C7H5N2O7S-
SMILES:   S(=O)(=O)([O-])c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C7H6N2O7S/c1-4-2-5(8(10)11)3-6(9(12)13)7(4)17(14,15)16/h2-3H,1H3,(H,14,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.19 g/mol  logS: -3.2474  SlogP: 0.71552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708302  Sterimol/B1: 2.32245  Sterimol/B2: 2.92795  Sterimol/B3: 2.96862
  Sterimol/B4: 7.60757  Sterimol/L: 10.785 
 
 Surface and Volume Properties
  Accessible surface: 382.033  Positive charged surface: 92.1751  Negative charged surface: 289.858  Volume: 178.625
  Hydrophobic surface: 135.84  Hydrophilic surface: 246.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03522907
PUBCHEM-ZINC06070010