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


ASINEX-ZINC01349618

 MMsINC code: MMs00242609
Type: Neutral
Formula: C19H24N4OS2
SMILES:   s1cc(nc1N1CCN(CC1)C(=S)NCC1OCCC1)-c1ccccc1
InChI:   InChI=1/C19H24N4OS2/c25-18(20-13-16-7-4-12-24-16)22-8-10-23(11-9-22)19-21-17(14-26-19)15-5-2-1-3-6-15/h1-3,5-6,14,16H,4,7-13H2,(H,20,25)/t16-/m0/s1

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)=130.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.56 g/mol  logS: -5.38408  SlogP: 2.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203833  Sterimol/B1: 3.04371  Sterimol/B2: 4.25875  Sterimol/B3: 4.67117
  Sterimol/B4: 4.95935  Sterimol/L: 21.4966 
 
 Surface and Volume Properties
  Accessible surface: 674.362  Positive charged surface: 433.788  Negative charged surface: 240.574  Volume: 367.875
  Hydrophobic surface: 573.975  Hydrophilic surface: 100.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.