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


ASINEX-ZINC00294935

 MMsINC code: MMs00111737
Type: Neutral
Formula: C11H14NS+
SMILES:   s1c2cc(ccc2[n+](CC)c1C)C
InChI:   InChI=1/C11H14NS/c1-4-12-9(3)13-11-7-8(2)5-6-10(11)12/h5-7H,4H2,1-3H3/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)=36.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.306 g/mol  logS: -2.73303  SlogP: 3.09194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538376  Sterimol/B1: 2.10378  Sterimol/B2: 2.33111  Sterimol/B3: 3.42413
  Sterimol/B4: 6.28909  Sterimol/L: 11.5921 
 
 Surface and Volume Properties
  Accessible surface: 395.217  Positive charged surface: 239.949  Negative charged surface: 155.268  Volume: 197.25
  Hydrophobic surface: 359.166  Hydrophilic surface: 36.051
 
 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.