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


PUBCHEM-ZINC01999132

 MMsINC code: MMs02841604
Type: Neutral
Formula: C16H38N2OS+2
SMILES:   S(=O)(CC[N+](CC)(CC)CC)CC[N+](CC)(CC)CC
InChI:   InChI=1/C16H38N2OS/c1-7-17(8-2,9-3)13-15-20(19)16-14-18(10-4,11-5)12-6/h7-16H2,1-6H3/q+2

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)=150.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.559 g/mol  logS: -1.34947  SlogP: 2.4881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543621  Sterimol/B1: 2.39085  Sterimol/B2: 3.13851  Sterimol/B3: 3.61017
  Sterimol/B4: 7.25473  Sterimol/L: 17.4368 
 
 Surface and Volume Properties
  Accessible surface: 574.046  Positive charged surface: 431.122  Negative charged surface: 142.924  Volume: 337.5
  Hydrophobic surface: 392.69  Hydrophilic surface: 181.356
 
 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.