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


PUBCHEM-ZINC06567177

 MMsINC code: MMs03801176
Type: Neutral
Formula: C8H9NS2
SMILES:   S1CCN=C1Cc1sccc1
InChI:   InChI=1/C8H9NS2/c1-2-7(10-4-1)6-8-9-3-5-11-8/h1-2,4H,3,5-6H2

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)=35.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.299 g/mol  logS: -2.84938  SlogP: 2.43587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113423  Sterimol/B1: 2.74531  Sterimol/B2: 2.76378  Sterimol/B3: 4.32364
  Sterimol/B4: 4.43829  Sterimol/L: 11.278 
 
 Surface and Volume Properties
  Accessible surface: 372.597  Positive charged surface: 219.656  Negative charged surface: 152.941  Volume: 169.125
  Hydrophobic surface: 317.617  Hydrophilic surface: 54.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.