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


PUBCHEM-ZINC05298750

 MMsINC code: MMs03235402
Type: Neutral
Formula: C8H16O2S
SMILES:   SCCOC(=O)CCCCC
InChI:   InChI=1/C8H16O2S/c1-2-3-4-5-8(9)10-6-7-11/h11H,2-7H2,1H3

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)=9.45443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.28 g/mol  logS: -2.74196  SlogP: 2.0397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.02848  Sterimol/B1: 2.37493  Sterimol/B2: 2.37576  Sterimol/B3: 2.40484
  Sterimol/B4: 3.45882  Sterimol/L: 16.0158 
 
 Surface and Volume Properties
  Accessible surface: 423.099  Positive charged surface: 300.027  Negative charged surface: 123.072  Volume: 184.625
  Hydrophobic surface: 307.248  Hydrophilic surface: 115.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.