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


CHEMSTAR-ZINC01669672

 MMsINC code: MMs01078986
Type: Ionized
Formula: C7H5N2O7S-
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)/p-1

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)=59.2287 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: 0.0674434  Sterimol/B1: 2.9911  Sterimol/B2: 3.06189  Sterimol/B3: 4.59973
  Sterimol/B4: 6.02743  Sterimol/L: 10.3411 
 
 Surface and Volume Properties
  Accessible surface: 384.711  Positive charged surface: 84.269  Negative charged surface: 300.442  Volume: 180.875
  Hydrophobic surface: 123.349  Hydrophilic surface: 261.362
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs01078985
CHEMSTAR-ZINC01669672