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


ASINEX-ZINC00055166

 MMsINC code: MMs00066272
Type: Neutral
Formula: C15H18N2OS2
SMILES:   s1c2c(nc1SCC(=O)NC1CCCCC1)cccc2
InChI:   InChI=1/C15H18N2OS2/c18-14(16-11-6-2-1-3-7-11)10-19-15-17-12-8-4-5-9-13(12)20-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,18)

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)=37.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.454 g/mol  logS: -5.33684  SlogP: 3.8373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251866  Sterimol/B1: 3.13377  Sterimol/B2: 3.25267  Sterimol/B3: 3.41439
  Sterimol/B4: 4.24579  Sterimol/L: 18.9414 
 
 Surface and Volume Properties
  Accessible surface: 557.083  Positive charged surface: 337.074  Negative charged surface: 220.009  Volume: 288
  Hydrophobic surface: 442.019  Hydrophilic surface: 115.064
 
 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.