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


PUBCHEM-ZINC05112694

 MMsINC code: MMs03201115
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-/m1/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)=8.16304 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: 0.0400676  Sterimol/B1: 2.60344  Sterimol/B2: 2.68024  Sterimol/B3: 3.64189
  Sterimol/B4: 3.85459  Sterimol/L: 15.1934 
 
 Surface and Volume Properties
  Accessible surface: 414.152  Positive charged surface: 252.991  Negative charged surface: 161.161  Volume: 167.625
  Hydrophobic surface: 154.613  Hydrophilic surface: 259.539
 
 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


MMs03201116
PUBCHEM-ZINC05112694