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


CHEMSTAR-ZINC01669672

 MMsINC code: MMs01078985
Type: Neutral
Formula: C7H6N2O7S
SMILES:   S(O)(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C
InChI:   InChI=1/C7H6N2O7S/c1-4-6(9(12)13)2-5(8(10)11)3-7(4)17(14,15)16/h2-3H,1H3,(H,14,15,16)

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)=61.8921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.198 g/mol  logS: -3.17588  SlogP: 0.49242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551883  Sterimol/B1: 2.56585  Sterimol/B2: 3.11947  Sterimol/B3: 3.29209
  Sterimol/B4: 7.3834  Sterimol/L: 10.4353 
 
 Surface and Volume Properties
  Accessible surface: 388.471  Positive charged surface: 112.5  Negative charged surface: 275.971  Volume: 179.75
  Hydrophobic surface: 125.094  Hydrophilic surface: 263.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01078986
CHEMSTAR-ZINC01669672