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


PUBCHEM-ZINC05821480

 MMsINC code: MMs03400523
Type: Neutral
Formula: C7H16O5S
SMILES:   S(O)(=O)(=O)CC(O)COCCCC
InChI:   InChI=1/C7H16O5S/c1-2-3-4-12-5-7(8)6-13(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)/t7-/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)=9.20649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.266 g/mol  logS: -0.59539  SlogP: -0.5139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456097  Sterimol/B1: 2.74946  Sterimol/B2: 3.25355  Sterimol/B3: 3.27861
  Sterimol/B4: 3.42416  Sterimol/L: 15.7971 
 
 Surface and Volume Properties
  Accessible surface: 433.278  Positive charged surface: 288.88  Negative charged surface: 144.398  Volume: 189.625
  Hydrophobic surface: 247.434  Hydrophilic surface: 185.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03400524
PUBCHEM-ZINC05821480