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


ASINEX-ZINC01342516

 MMsINC code: MMs00240406
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nc(nc2c1cccc2)C(C)(C)C)C
InChI:   InChI=1/C18H20N4OS2/c1-11-9-25-17(19-11)21-14(23)10-24-15-12-7-5-6-8-13(12)20-16(22-15)18(2,3)4/h5-9H,10H2,1-4H3,(H,19,21,23)

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)=65.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -5.84587  SlogP: 4.42302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248907  Sterimol/B1: 3.62409  Sterimol/B2: 3.62446  Sterimol/B3: 4.69581
  Sterimol/B4: 7.28383  Sterimol/L: 18.2164 
 
 Surface and Volume Properties
  Accessible surface: 639.351  Positive charged surface: 371.781  Negative charged surface: 262.26  Volume: 348.875
  Hydrophobic surface: 468.348  Hydrophilic surface: 171.003
 
 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.