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


PUBCHEM-ZINC06031822

 MMsINC code: MMs03504448
Type: Neutral
Formula: C6H12OS
SMILES:   S1C(C)C(OC1C)C
InChI:   InChI=1/C6H12OS/c1-4-5(2)8-6(3)7-4/h4-6H,1-3H3/t4-,5-,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)=19.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -1.73626  SlogP: 1.8728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14376  Sterimol/B1: 2.33326  Sterimol/B2: 2.96368  Sterimol/B3: 2.97143
  Sterimol/B4: 5.62105  Sterimol/L: 9.43769 
 
 Surface and Volume Properties
  Accessible surface: 322.707  Positive charged surface: 213.869  Negative charged surface: 108.838  Volume: 137.5
  Hydrophobic surface: 209.126  Hydrophilic surface: 113.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.