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


ASINEX-ZINC00908260

 MMsINC code: MMs00215933
Type: Neutral
Formula: C19H22N6OS2
SMILES:   S(CC(=O)Nc1ccccc1)c1nnc(n1CC)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C19H22N6OS2/c1-4-25-16(11-27-18-20-13(2)10-14(3)21-18)23-24-19(25)28-12-17(26)22-15-8-6-5-7-9-15/h5-10H,4,11-12H2,1-3H3,(H,22,26)

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)=54.0174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.558 g/mol  logS: -6.57667  SlogP: 4.26074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306637  Sterimol/B1: 2.10567  Sterimol/B2: 2.89242  Sterimol/B3: 4.87398
  Sterimol/B4: 7.44723  Sterimol/L: 23.059 
 
 Surface and Volume Properties
  Accessible surface: 726.803  Positive charged surface: 433.076  Negative charged surface: 293.727  Volume: 387.5
  Hydrophobic surface: 529.943  Hydrophilic surface: 196.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.