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


NCID-ZINC01671696

MMsINC code: MMs02307729

Type: Neutral
Formula: C11H19N2S+
SMILES:   s1cc(nc1C)CC[NH+]1CCCCC1
InChI:   InChI=1/C11H18N2S/c1-10-12-11(9-14-10)5-8-13-6-3-2-4-7-13/h9H,2-8H2,1H3/p+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)=13.1122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.353 g/mol  logS: -1.0624  SlogP: 1.06279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874962  Sterimol/B1: 2.26754  Sterimol/B2: 2.79867  Sterimol/B3: 3.7902
  Sterimol/B4: 5.54612  Sterimol/L: 14.1033 
 
 Surface and Volume Properties
  Accessible surface: 453.803  Positive charged surface: 332.781  Negative charged surface: 121.023  Volume: 222.625
  Hydrophobic surface: 425.219  Hydrophilic surface: 28.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02307730
NCID-ZINC01671696