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


NCID-ZINC00393666

 MMsINC code: MMs02214963
Type: Neutral
Formula: C6H12OS
SMILES:   S1CC(OC(C1)C)C
InChI:   InChI=1/C6H12OS/c1-5-3-8-4-6(2)7-5/h5-6H,3-4H2,1-2H3/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)=36.1284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -1.52832  SlogP: 1.5268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224946  Sterimol/B1: 2.66469  Sterimol/B2: 3.15298  Sterimol/B3: 3.66209
  Sterimol/B4: 4.4172  Sterimol/L: 8.81831 
 
 Surface and Volume Properties
  Accessible surface: 308.521  Positive charged surface: 220.334  Negative charged surface: 88.1873  Volume: 135.125
  Hydrophobic surface: 216.156  Hydrophilic surface: 92.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.