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


NCID-ZINC05369182

 MMsINC code: MMs02455340
Type: Neutral
Formula: C13H11O6S2-
SMILES:   S(Oc1ccccc1)(=O)(=O)[CH]=S(Oc1ccccc1)(=O)[O-]
InChI:   InChI=1/C13H11O6S2/c14-20(15,18-12-7-3-1-4-8-12)11-21(16,17)19-13-9-5-2-6-10-13/h1-11H/q-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)=28.4344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.357 g/mol  logS: -3.58843  SlogP: 1.92329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697685  Sterimol/B1: 2.99056  Sterimol/B2: 3.08088  Sterimol/B3: 4.49167
  Sterimol/B4: 5.31305  Sterimol/L: 15.2362 
 
 Surface and Volume Properties
  Accessible surface: 505.145  Positive charged surface: 202.655  Negative charged surface: 302.49  Volume: 258.25
  Hydrophobic surface: 360.913  Hydrophilic surface: 144.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 5  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.