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


PUBCHEM-ZINC05286224

 MMsINC code: MMs03233555
Type: Neutral
Formula: C9H9NS
SMILES:   s1cccc1C1CC=NC=C1
InChI:   InChI=1/C9H9NS/c1-2-9(11-7-1)8-3-5-10-6-4-8/h1-3,5-8H,4H2/t8-/m1/s1

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)=24.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -1.53179  SlogP: 2.8199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142866  Sterimol/B1: 3.11021  Sterimol/B2: 3.50332  Sterimol/B3: 3.88804
  Sterimol/B4: 4.00149  Sterimol/L: 10.7512 
 
 Surface and Volume Properties
  Accessible surface: 346.195  Positive charged surface: 215.046  Negative charged surface: 131.149  Volume: 159.125
  Hydrophobic surface: 294.912  Hydrophilic surface: 51.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.