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


ASINEX-ZINC01342484

 MMsINC code: MMs00240390
Type: Neutral
Formula: C22H25N3OS
SMILES:   S(CC(=O)Nc1c(cccc1C)C)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C22H25N3OS/c1-14-9-8-10-15(2)19(14)24-18(26)13-27-20-16-11-6-7-12-17(16)23-21(25-20)22(3,4)5/h6-12H,13H2,1-5H3,(H,24,26)

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)=102.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -6.38205  SlogP: 5.27494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680094  Sterimol/B1: 2.38125  Sterimol/B2: 4.94309  Sterimol/B3: 5.86124
  Sterimol/B4: 7.04095  Sterimol/L: 17.5961 
 
 Surface and Volume Properties
  Accessible surface: 660.906  Positive charged surface: 400.986  Negative charged surface: 255.004  Volume: 378.25
  Hydrophobic surface: 538.04  Hydrophilic surface: 122.866
 
 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.