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


CHEMBRIDGE-ZINC00281242

 MMsINC code: MMs00600737
Type: Neutral
Formula: C14H11NS
SMILES:   s1c2c(nc1C)cc(cc2)-c1ccccc1
InChI:   InChI=1/C14H11NS/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3

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)=58.2843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.315 g/mol  logS: -4.48866  SlogP: 4.27172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00476128  Sterimol/B1: 2.18964  Sterimol/B2: 2.5118  Sterimol/B3: 3.34639
  Sterimol/B4: 5.67913  Sterimol/L: 14.743 
 
 Surface and Volume Properties
  Accessible surface: 439.287  Positive charged surface: 212.249  Negative charged surface: 216.416  Volume: 219.125
  Hydrophobic surface: 416.261  Hydrophilic surface: 23.026
 
 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.