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


PUBCHEM-ZINC01847771

MMsINC code: MMs02824663

Type: Neutral
Formula: C7H6O8S2
SMILES:   S(O)(=O)(=O)c1cc(cc(S(O)(=O)=O)c1)C(O)=O
InChI:   InChI=1/C7H6O8S2/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15)

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)=8.93255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.249 g/mol  logS: -1.45442  SlogP: -1.2532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666117  Sterimol/B1: 2.65862  Sterimol/B2: 2.99564  Sterimol/B3: 4.38629
  Sterimol/B4: 6.17878  Sterimol/L: 10.9669 
 
 Surface and Volume Properties
  Accessible surface: 413.249  Positive charged surface: 150.095  Negative charged surface: 263.154  Volume: 187.125
  Hydrophobic surface: 76.8891  Hydrophilic surface: 336.3599
 
 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


MMs02824664
PUBCHEM-ZINC01847771