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


CHEMBLOCK-ZINC01732202

 MMsINC code: MMs00528674
Type: Neutral
Formula: C8H6N2O6S
SMILES:   S(CC(O)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C8H6N2O6S/c11-8(12)4-17-7-2-1-5(9(13)14)3-6(7)10(15)16/h1-3H,4H2,(H,11,12)

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)=80.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.21 g/mol  logS: -3.98258  SlogP: 1.6797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0075399  Sterimol/B1: 2.37439  Sterimol/B2: 2.37572  Sterimol/B3: 2.72031
  Sterimol/B4: 6.76817  Sterimol/L: 14.0155 
 
 Surface and Volume Properties
  Accessible surface: 410.208  Positive charged surface: 151.311  Negative charged surface: 258.898  Volume: 190.375
  Hydrophobic surface: 132.531  Hydrophilic surface: 277.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00528675
CHEMBLOCK-ZINC01732202