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


ENAMINE-ZINC03602835

 MMsINC code: MMs01521594
Type: Neutral
Formula: C16H20N2OS2
SMILES:   s1c2c(nc1SCC(=O)NCC1CCCCC1)cccc2
InChI:   InChI=1/C16H20N2OS2/c19-15(17-10-12-6-2-1-3-7-12)11-20-16-18-13-8-4-5-9-14(13)21-16/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,19)

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)=38.4433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.481 g/mol  logS: -6.04007  SlogP: 4.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182371  Sterimol/B1: 3.10577  Sterimol/B2: 3.22027  Sterimol/B3: 3.96749
  Sterimol/B4: 4.59551  Sterimol/L: 19.5279 
 
 Surface and Volume Properties
  Accessible surface: 583.444  Positive charged surface: 359.542  Negative charged surface: 223.902  Volume: 302.5
  Hydrophobic surface: 467.389  Hydrophilic surface: 116.055
 
 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.