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


MAYBRIDGE-ZINC02147547

 MMsINC code: MMs02158541
Type: Neutral
Formula: C6H4N2O4S
SMILES:   s1cc(cc1[N+](=O)[O-])\C=C\[N+](=O)[O-]
InChI:   InChI=1/C6H4N2O4S/c9-7(10)2-1-5-3-6(8(11)12)13-4-5/h1-4H/b2-1+

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)=44.3274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.174 g/mol  logS: -3.14696  SlogP: 1.9037  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.66694e-07  Sterimol/B1: 2.18469  Sterimol/B2: 2.18531  Sterimol/B3: 2.85404
  Sterimol/B4: 4.63233  Sterimol/L: 13.0147 
 
 Surface and Volume Properties
  Accessible surface: 351.519  Positive charged surface: 86.6879  Negative charged surface: 264.831  Volume: 152
  Hydrophobic surface: 178.021  Hydrophilic surface: 173.498
 
 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.