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


PUBCHEM-ZINC05133016

 MMsINC code: MMs03207954
Type: Neutral
Formula: C6H6O6S3
SMILES:   S1C(SC(SC1C(O)=O)C(O)=O)C(O)=O
InChI:   InChI=1/C6H6O6S3/c7-1(8)4-13-5(2(9)10)15-6(14-4)3(11)12/h4-6H,(H,7,8)(H,9,10)(H,11,12)/t4-,5-,6-

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)=50.8614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.306 g/mol  logS: -2.34473  SlogP: 0.4317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149066  Sterimol/B1: 2.45895  Sterimol/B2: 2.73448  Sterimol/B3: 4.25256
  Sterimol/B4: 6.34534  Sterimol/L: 11.1126 
 
 Surface and Volume Properties
  Accessible surface: 387.203  Positive charged surface: 174.734  Negative charged surface: 212.469  Volume: 187.75
  Hydrophobic surface: 35.0911  Hydrophilic surface: 352.1119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03207955
PUBCHEM-ZINC05133016