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


PUBCHEM-ZINC04777394

MMsINC code: MMs03169972

Type: Neutral
Formula: C9H10N2OS2
SMILES:   S1CCN=C1NC(=O)Cc1sccc1
InChI:   InChI=1/C9H10N2OS2/c12-8(6-7-2-1-4-13-7)11-9-10-3-5-14-9/h1-2,4H,3,5-6H2,(H,10,11,12)

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)=31.1519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.324 g/mol  logS: -3.07791  SlogP: 1.50957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550514  Sterimol/B1: 2.62556  Sterimol/B2: 2.7957  Sterimol/B3: 4.37831
  Sterimol/B4: 4.42192  Sterimol/L: 13.4567 
 
 Surface and Volume Properties
  Accessible surface: 422.881  Positive charged surface: 255.563  Negative charged surface: 167.318  Volume: 197.875
  Hydrophobic surface: 317.276  Hydrophilic surface: 105.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.