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


PUBCHEM-ZINC05651687

 MMsINC code: MMs03337886
Type: Neutral
Formula: C14H34N2OS+2
SMILES:   S(=O)(CC[N+](CC)(CC)CC)CC[N+](CC)(C)C
InChI:   InChI=1/C14H34N2OS/c1-7-15(5,6)11-13-18(17)14-12-16(8-2,9-3)10-4/h7-14H2,1-6H3/q+2/t18-/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)=127.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.505 g/mol  logS: -0.69505  SlogP: 1.7079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578709  Sterimol/B1: 2.99755  Sterimol/B2: 3.78959  Sterimol/B3: 4.79805
  Sterimol/B4: 4.84016  Sterimol/L: 17.436 
 
 Surface and Volume Properties
  Accessible surface: 543.696  Positive charged surface: 436.395  Negative charged surface: 107.301  Volume: 304.5
  Hydrophobic surface: 376.364  Hydrophilic surface: 167.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.