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


PUBCHEM-ZINC02019920

 MMsINC code: MMs02855490
Type: Neutral
Formula: C7H10O6S3
SMILES:   S(CC(O)=O)C(SCC(O)=O)SCC(O)=O
InChI:   InChI=1/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)

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)=23.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.349 g/mol  logS: -1.99019  SlogP: 0.7234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935838  Sterimol/B1: 3.31873  Sterimol/B2: 3.69246  Sterimol/B3: 3.90226
  Sterimol/B4: 8.15454  Sterimol/L: 12.1744 
 
 Surface and Volume Properties
  Accessible surface: 476.11  Positive charged surface: 261.891  Negative charged surface: 214.218  Volume: 218.75
  Hydrophobic surface: 108.346  Hydrophilic surface: 367.764
 
 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


MMs02855491
PUBCHEM-ZINC02019920