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


ASINEX-ZINC04785074

 MMsINC code: MMs00370709
Type: Neutral
Formula: C10H10N2O6S2
SMILES:   S(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChI:   InChI=1/C10H10N2O6S2/c13-11(14)7-1-2-10(9(5-7)12(15)16)19-8-3-4-20(17,18)6-8/h1-2,5,8H,3-4,6H2/t8-/m0/s1

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)=89.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.33 g/mol  logS: -4.44852  SlogP: 1.7822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611572  Sterimol/B1: 2.81194  Sterimol/B2: 3.16912  Sterimol/B3: 4.17323
  Sterimol/B4: 6.66222  Sterimol/L: 14.0975 
 
 Surface and Volume Properties
  Accessible surface: 470.095  Positive charged surface: 169.433  Negative charged surface: 300.661  Volume: 237.5
  Hydrophobic surface: 220.778  Hydrophilic surface: 249.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.