logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05158999

MMsINC code: MMs02444819

Type: Neutral
Formula: C6H6N2O5S
SMILES:   S(O)(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChI:   InChI=1/C6H6N2O5S/c7-4-1-2-5(8(9)10)6(3-4)14(11,12)13/h1-3H,7H2,(H,11,12,13)

Download   format file 
Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=28.7976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.189 g/mol  logS: -1.94606  SlogP: -0.142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456772  Sterimol/B1: 2.56677  Sterimol/B2: 3.30359  Sterimol/B3: 3.83096
  Sterimol/B4: 5.15282  Sterimol/L: 9.95302 
 
 Surface and Volume Properties
  Accessible surface: 347.616  Positive charged surface: 146.558  Negative charged surface: 201.058  Volume: 154.75
  Hydrophobic surface: 110.591  Hydrophilic surface: 237.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02444820
NCID-ZINC05158999