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


PUBCHEM-ZINC06791025

 MMsINC code: MMs03859826
Type: Neutral
Formula: C8H18O3S
SMILES:   S(CCOCCOCCO)CC
InChI:   InChI=1/C8H18O3S/c1-2-12-8-7-11-6-5-10-4-3-9/h9H,2-8H2,1H3

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)=37.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.295 g/mol  logS: -0.99237  SlogP: 0.765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437331  Sterimol/B1: 2.92734  Sterimol/B2: 3.19004  Sterimol/B3: 3.2689
  Sterimol/B4: 4.9996  Sterimol/L: 15.2376 
 
 Surface and Volume Properties
  Accessible surface: 476.3  Positive charged surface: 391.821  Negative charged surface: 84.4794  Volume: 199.75
  Hydrophobic surface: 358.732  Hydrophilic surface: 117.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.