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


ASINEX-ZINC00173089

 MMsINC code: MMs00084196
Type: Neutral
Formula: C14H11NS2
SMILES:   s1c2c(nc1SCc1ccccc1)cccc2
InChI:   InChI=1/C14H11NS2/c1-2-6-11(7-3-1)10-16-14-15-12-8-4-5-9-13(12)17-14/h1-9H,10H2

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)=43.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -5.46103  SlogP: 4.855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497361  Sterimol/B1: 3.61699  Sterimol/B2: 3.6205  Sterimol/B3: 3.75452
  Sterimol/B4: 4.14073  Sterimol/L: 16.4167 
 
 Surface and Volume Properties
  Accessible surface: 484.314  Positive charged surface: 234.448  Negative charged surface: 249.865  Volume: 243.5
  Hydrophobic surface: 411.024  Hydrophilic surface: 73.29
 
 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.