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


ASINEX-ZINC01342514

 MMsINC code: MMs00240404
Type: Neutral
Formula: C21H24N4OS2
SMILES:   s1c2CCCCc2nc1NC(=O)CSc1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C21H24N4OS2/c1-21(2,3)19-22-14-9-5-4-8-13(14)18(25-19)27-12-17(26)24-20-23-15-10-6-7-11-16(15)28-20/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,23,24,26)

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)=69.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.582 g/mol  logS: -6.46076  SlogP: 4.99334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197047  Sterimol/B1: 2.37678  Sterimol/B2: 2.78512  Sterimol/B3: 4.87234
  Sterimol/B4: 9.34012  Sterimol/L: 19.5075 
 
 Surface and Volume Properties
  Accessible surface: 697.398  Positive charged surface: 455.937  Negative charged surface: 235.925  Volume: 390.625
  Hydrophobic surface: 525.31  Hydrophilic surface: 172.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.