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


PUBCHEM-ZINC06256163

 MMsINC code: MMs03641622
Type: Neutral
Formula: C21H46NO2S2+
SMILES:   S(SCCCCCCCC[N+](CC(C)C)(CC(C)C)CC(C)C)(=O)(=O)C
InChI:   InChI=1/C21H46NO2S2/c1-19(2)16-22(17-20(3)4,18-21(5)6)14-12-10-8-9-11-13-15-25-26(7,23)24/h19-21H,8-18H2,1-7H3/q+1

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)=177.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.736 g/mol  logS: -4.60279  SlogP: 5.8046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136627  Sterimol/B1: 2.27881  Sterimol/B2: 4.73382  Sterimol/B3: 5.92941
  Sterimol/B4: 8.28464  Sterimol/L: 19.0985 
 
 Surface and Volume Properties
  Accessible surface: 740.245  Positive charged surface: 494.529  Negative charged surface: 245.716  Volume: 433
  Hydrophobic surface: 526.327  Hydrophilic surface: 213.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.