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


NCID-ZINC01561325

 MMsINC code: MMs02223512
Type: Neutral
Formula: C8H4N2O4S4
SMILES:   s1c([N+](=O)[O-])ccc1SSc1sc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H4N2O4S4/c11-9(12)5-1-3-7(15-5)17-18-8-4-2-6(16-8)10(13)14/h1-4H

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)=70.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.394 g/mol  logS: -7.46694  SlogP: 4.4254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184252  Sterimol/B1: 3.48145  Sterimol/B2: 3.90905  Sterimol/B3: 4.87523
  Sterimol/B4: 5.02884  Sterimol/L: 13.0628 
 
 Surface and Volume Properties
  Accessible surface: 463.545  Positive charged surface: 111.07  Negative charged surface: 352.475  Volume: 229.75
  Hydrophobic surface: 286.609  Hydrophilic surface: 176.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.