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


PUBCHEM-ZINC05196459

 MMsINC code: MMs03223069
Type: Neutral
Formula: C6H12OS
SMILES:   SC(CC(=O)C)(C)C
InChI:   InChI=1/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

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)=31.6184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -1.45405  SlogP: 1.6739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211034  Sterimol/B1: 3.27857  Sterimol/B2: 3.37483  Sterimol/B3: 3.38181
  Sterimol/B4: 3.99866  Sterimol/L: 9.58864 
 
 Surface and Volume Properties
  Accessible surface: 314.928  Positive charged surface: 195.719  Negative charged surface: 119.209  Volume: 136.875
  Hydrophobic surface: 217.799  Hydrophilic surface: 97.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.