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


PUBCHEM-ZINC02572940

 MMsINC code: MMs02903213
Type: Neutral
Formula: C8H18O2S
SMILES:   S(CCCC)CCOCCO
InChI:   InChI=1/C8H18O2S/c1-2-3-7-11-8-6-10-5-4-9/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)=24.2401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.296 g/mol  logS: -1.56672  SlogP: 1.5286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026973  Sterimol/B1: 2.52938  Sterimol/B2: 2.80115  Sterimol/B3: 2.95117
  Sterimol/B4: 3.35194  Sterimol/L: 16.1893 
 
 Surface and Volume Properties
  Accessible surface: 449.26  Positive charged surface: 359.988  Negative charged surface: 89.2721  Volume: 191.75
  Hydrophobic surface: 335.381  Hydrophilic surface: 113.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.