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PUBCHEM-ZINC05998120

 MMsINC code: MMs03482138
Type: Neutral
Formula: C7H7NO5S
SMILES:   S(OC)(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C7H7NO5S/c1-13-14(11,12)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.201 g/mol  logS: -2.57036  SlogP: 0.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166762  Sterimol/B1: 2.37008  Sterimol/B2: 3.73638  Sterimol/B3: 4.37464
  Sterimol/B4: 5.53868  Sterimol/L: 9.9438 
 
 Surface and Volume Properties
  Accessible surface: 352.818  Positive charged surface: 165.686  Negative charged surface: 187.131  Volume: 164.5
  Hydrophobic surface: 220.058  Hydrophilic surface: 132.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.