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


NCID-ZINC05368674

 MMsINC code: MMs02454986
Type: Neutral
Formula: C12H20O2S
SMILES:   S1(=O)(=O)C2C(C3C1CCCC3)CCCC2
InChI:   InChI=1/C12H20O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h9-12H,1-8H2/t9-,10-,11-,12-/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)=38.7835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.356 g/mol  logS: -2.54195  SlogP: 2.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18173  Sterimol/B1: 2.50821  Sterimol/B2: 2.92422  Sterimol/B3: 3.60284
  Sterimol/B4: 6.29949  Sterimol/L: 10.9623 
 
 Surface and Volume Properties
  Accessible surface: 397.777  Positive charged surface: 279.979  Negative charged surface: 117.798  Volume: 216.875
  Hydrophobic surface: 334.358  Hydrophilic surface: 63.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.