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


PUBCHEM-ZINC04948605

 MMsINC code: MMs03185572
Type: Neutral
Formula: C8H18O3S
SMILES:   S(=O)(CC(O)COC)CCCC
InChI:   InChI=1/C8H18O3S/c1-3-4-5-12(10)7-8(9)6-11-2/h8-9H,3-7H2,1-2H3/t8-,12+/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)=31.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.295 g/mol  logS: -0.83549  SlogP: 0.5425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033248  Sterimol/B1: 2.87749  Sterimol/B2: 2.96965  Sterimol/B3: 3.12206
  Sterimol/B4: 3.62638  Sterimol/L: 16.1752 
 
 Surface and Volume Properties
  Accessible surface: 436.003  Positive charged surface: 355.21  Negative charged surface: 80.7922  Volume: 194.625
  Hydrophobic surface: 342.824  Hydrophilic surface: 93.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.