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


PUBCHEM-ZINC05316559

 MMsINC code: MMs03238373
Type: Neutral
Formula: C6H12O4S
SMILES:   S1(=O)(=O)CC(OCC)C(O)C1
InChI:   InChI=1/C6H12O4S/c1-2-10-6-4-11(8,9)3-5(6)7/h5-7H,2-4H2,1H3/t5-,6+/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)=23.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.224 g/mol  logS: -0.11786  SlogP: -0.8192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137238  Sterimol/B1: 2.91263  Sterimol/B2: 3.23036  Sterimol/B3: 3.56103
  Sterimol/B4: 4.11337  Sterimol/L: 10.952 
 
 Surface and Volume Properties
  Accessible surface: 358.318  Positive charged surface: 226.543  Negative charged surface: 131.774  Volume: 153.875
  Hydrophobic surface: 210.584  Hydrophilic surface: 147.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.