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


NCID-ZINC01665289

 MMsINC code: MMs02301452
Type: Neutral
Formula: C13H22NS+
SMILES:   s1cc([n+](CCC2CCCCC2)c1C)C
InChI:   InChI=1/C13H22NS/c1-11-10-15-12(2)14(11)9-8-13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3/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)=37.3657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -3.43285  SlogP: 3.88924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10888  Sterimol/B1: 2.30181  Sterimol/B2: 3.24113  Sterimol/B3: 3.52467
  Sterimol/B4: 7.0729  Sterimol/L: 13.5319 
 
 Surface and Volume Properties
  Accessible surface: 454.161  Positive charged surface: 305.202  Negative charged surface: 148.96  Volume: 240.875
  Hydrophobic surface: 448.758  Hydrophilic surface: 5.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.