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


PUBCHEM-ZINC06467992

 MMsINC code: MMs03749650
Type: Neutral
Formula: C7H17OS+
SMILES:   [S+](C(C(OC)C)C)(C)C
InChI:   InChI=1/C7H17OS/c1-6(8-3)7(2)9(4)5/h6-7H,1-5H3/q+1/t6-,7+/m0/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)=19.4084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.278 g/mol  logS: -1.2491  SlogP: 1.2877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246731  Sterimol/B1: 1.99409  Sterimol/B2: 3.1599  Sterimol/B3: 3.89093
  Sterimol/B4: 5.23016  Sterimol/L: 10.8607 
 
 Surface and Volume Properties
  Accessible surface: 357.261  Positive charged surface: 273.682  Negative charged surface: 83.5794  Volume: 167.75
  Hydrophobic surface: 261.358  Hydrophilic surface: 95.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.