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


PUBCHEM-ZINC04775581

 MMsINC code: MMs03169644
Type: Neutral
Formula: C11H14NS+
SMILES:   s1c2c([n+](CCC)c1C)cccc2
InChI:   InChI=1/C11H14NS/c1-3-8-12-9(2)13-11-7-5-4-6-10(11)12/h4-7H,3,8H2,1-2H3/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)=33.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.306 g/mol  logS: -2.46088  SlogP: 3.17362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687025  Sterimol/B1: 2.30384  Sterimol/B2: 2.48451  Sterimol/B3: 3.02325
  Sterimol/B4: 6.61179  Sterimol/L: 11.6411 
 
 Surface and Volume Properties
  Accessible surface: 395.458  Positive charged surface: 236.807  Negative charged surface: 158.651  Volume: 196.875
  Hydrophobic surface: 360.504  Hydrophilic surface: 34.954
 
 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.