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


ASINEX-ZINC00818239

 MMsINC code: MMs00179740
Type: Neutral
Formula: C19H19N5O2S
SMILES:   S(CC(=O)Nc1cc(ccc1)C(=O)C)c1nnc(n1CC)-c1ccncc1
InChI:   InChI=1/C19H19N5O2S/c1-3-24-18(14-7-9-20-10-8-14)22-23-19(24)27-12-17(26)21-16-6-4-5-15(11-16)13(2)25/h4-11H,3,12H2,1-2H3,(H,21,26)

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)=101.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.46 g/mol  logS: -5.56396  SlogP: 3.5598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215548  Sterimol/B1: 1.9884  Sterimol/B2: 2.56154  Sterimol/B3: 4.55481
  Sterimol/B4: 6.67371  Sterimol/L: 20.329 
 
 Surface and Volume Properties
  Accessible surface: 655.971  Positive charged surface: 406.371  Negative charged surface: 249.6  Volume: 352.375
  Hydrophobic surface: 467.648  Hydrophilic surface: 188.323
 
 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.