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


PUBCHEM-ZINC05112693

 MMsINC code: MMs03201113
Type: Neutral
Formula: C6H10O6S
SMILES:   S(O)(=O)(=O)CC(O)COC#CCO
InChI:   InChI=1/C6H10O6S/c7-2-1-3-12-4-6(8)5-13(9,10)11/h6-8H,2,4-5H2,(H,9,10,11)/t6-/m0/s1

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)=7.74732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.206 g/mol  logS: -0.21107  SlogP: -2.36079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405521  Sterimol/B1: 2.64642  Sterimol/B2: 2.67616  Sterimol/B3: 3.66663
  Sterimol/B4: 3.89978  Sterimol/L: 15.1838 
 
 Surface and Volume Properties
  Accessible surface: 413.208  Positive charged surface: 252.475  Negative charged surface: 160.734  Volume: 166.625
  Hydrophobic surface: 154.212  Hydrophilic surface: 258.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03201114
PUBCHEM-ZINC05112693