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


APOLLO-ZINC01675021

 MMsINC code: MMs00049734
Type: Neutral
Formula: C12H8N2O4S2
SMILES:   S(Sc1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H

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)=107.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.338 g/mol  logS: -6.9144  SlogP: 4.3024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113011  Sterimol/B1: 2.3834  Sterimol/B2: 2.8365  Sterimol/B3: 5.13132
  Sterimol/B4: 5.87707  Sterimol/L: 15.0627 
 
 Surface and Volume Properties
  Accessible surface: 484.892  Positive charged surface: 145.059  Negative charged surface: 339.832  Volume: 246.625
  Hydrophobic surface: 314.334  Hydrophilic surface: 170.558
 
 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.