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


ASINEX-ZINC01736331

 MMsINC code: MMs00255964
Type: Neutral
Formula: C6H2N4O4S
SMILES:   s1nc2c(n1)cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChI:   InChI=1/C6H2N4O4S/c11-9(12)3-1-4-6(8-15-7-4)5(2-3)10(13)14/h1-2H

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)=65.7903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.172 g/mol  logS: -3.47509  SlogP: 1.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.26689e-07  Sterimol/B1: 2.1837  Sterimol/B2: 2.1863  Sterimol/B3: 3.41765
  Sterimol/B4: 6.21327  Sterimol/L: 10.2797 
 
 Surface and Volume Properties
  Accessible surface: 350.574  Positive charged surface: 132.649  Negative charged surface: 217.925  Volume: 153.75
  Hydrophobic surface: 73.5279  Hydrophilic surface: 277.0461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.