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


PUBCHEM-ZINC00730495

 MMsINC code: MMs02733858
Type: Neutral
Formula: C5H12OS
SMILES:   SC(CC)(CO)C
InChI:   InChI=1/C5H12OS/c1-3-5(2,7)4-6/h6-7H,3-4H2,1-2H3/t5-/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)=28.5557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.216 g/mol  logS: -1.23265  SlogP: 1.0772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280544  Sterimol/B1: 3.1077  Sterimol/B2: 3.27724  Sterimol/B3: 3.57119
  Sterimol/B4: 4.07961  Sterimol/L: 9.38635 
 
 Surface and Volume Properties
  Accessible surface: 294.416  Positive charged surface: 199.888  Negative charged surface: 94.5284  Volume: 125.875
  Hydrophobic surface: 171.651  Hydrophilic surface: 122.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.