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


ACROSORGANICS-ZINC01532175

 MMsINC code: MMs00008996
Type: Neutral
Formula: C6H6O8S2
SMILES:   S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc(O)c1O
InChI:   InChI=1/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14)

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)=16.3803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.238 g/mol  logS: -0.76112  SlogP: -1.5402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690318  Sterimol/B1: 2.96475  Sterimol/B2: 3.39012  Sterimol/B3: 3.62175
  Sterimol/B4: 5.82141  Sterimol/L: 11.2728 
 
 Surface and Volume Properties
  Accessible surface: 393.366  Positive charged surface: 159.604  Negative charged surface: 233.762  Volume: 176.5
  Hydrophobic surface: 73.0108  Hydrophilic surface: 320.3552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs00008997
ACROSORGANICS-ZINC01532175