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


PUBCHEM-ZINC05820414

 MMsINC code: MMs03399408
Type: Neutral
Formula: C8H18O4S
SMILES:   S(OC(CCCCCC)C)(O)(=O)=O
InChI:   InChI=1/C8H18O4S/c1-3-4-5-6-7-8(2)12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/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)=-10.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.294 g/mol  logS: -2.78272  SlogP: 1.599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477658  Sterimol/B1: 2.83062  Sterimol/B2: 3.10614  Sterimol/B3: 3.86532
  Sterimol/B4: 4.5365  Sterimol/L: 14.2082 
 
 Surface and Volume Properties
  Accessible surface: 432.817  Positive charged surface: 283.579  Negative charged surface: 149.239  Volume: 197.125
  Hydrophobic surface: 264.986  Hydrophilic surface: 167.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03399409
PUBCHEM-ZINC05820414