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


ASINEX-ZINC01342482

 MMsINC code: MMs00240389
Type: Neutral
Formula: C22H25N3OS
SMILES:   S(CC(=O)Nc1cccc(C)c1C)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C22H25N3OS/c1-14-9-8-12-17(15(14)2)23-19(26)13-27-20-16-10-6-7-11-18(16)24-21(25-20)22(3,4)5/h6-12H,13H2,1-5H3,(H,23,26)

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)=99.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -6.6955  SlogP: 5.27494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304128  Sterimol/B1: 2.94282  Sterimol/B2: 4.28601  Sterimol/B3: 4.68569
  Sterimol/B4: 7.29283  Sterimol/L: 18.2778 
 
 Surface and Volume Properties
  Accessible surface: 669.631  Positive charged surface: 404.893  Negative charged surface: 259.344  Volume: 379
  Hydrophobic surface: 540.602  Hydrophilic surface: 129.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.