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


PUBCHEM-ZINC06793166

 MMsINC code: MMs03861432
Type: Ionized
Formula: C11H26NO2S2+
SMILES:   S(=S)(OC)(=O)CCCCCCCCCC[NH3+]
InChI:   InChI=1/C11H25NO2S2/c1-14-16(13,15)11-9-7-5-3-2-4-6-8-10-12/h2-12H2,1H3/p+1/t16-/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)=-2.78225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.466 g/mol  logS: -3.74448  SlogP: 1.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020934  Sterimol/B1: 2.32996  Sterimol/B2: 2.71371  Sterimol/B3: 4.17255
  Sterimol/B4: 5.00111  Sterimol/L: 20.6097 
 
 Surface and Volume Properties
  Accessible surface: 578.023  Positive charged surface: 446.252  Negative charged surface: 131.771  Volume: 276.5
  Hydrophobic surface: 398.307  Hydrophilic surface: 179.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03861431
PUBCHEM-ZINC06793166