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


CHEMBRIDGE-ZINC00308616

 MMsINC code: MMs00605744
Type: Neutral
Formula: C10H10NS+
SMILES:   s1c2[n+](CCC2)c2c1cccc2
InChI:   InChI=1/C10H10NS/c1-2-5-9-8(4-1)11-7-3-6-10(11)12-9/h1-2,4-5H,3,6-7H2/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)=38.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -2.15707  SlogP: 2.40137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362429  Sterimol/B1: 2.62598  Sterimol/B2: 2.64358  Sterimol/B3: 2.8429
  Sterimol/B4: 5.61862  Sterimol/L: 11.3764 
 
 Surface and Volume Properties
  Accessible surface: 365.419  Positive charged surface: 231.295  Negative charged surface: 134.124  Volume: 171.375
  Hydrophobic surface: 351.127  Hydrophilic surface: 14.292
 
 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.