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


ASINEX-ZINC04848388

 MMsINC code: MMs00378772
Type: Neutral
Formula: C19H24N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(Cc1ccccc1)CC(=O)NCCOC
InChI:   InChI=1/C19H24N4O4S/c1-27-11-9-20-17(25)14-23(13-15-5-3-2-4-6-15)18(26)8-7-16(24)22-19-21-10-12-28-19/h2-6,10,12H,7-9,11,13-14H2,1H3,(H,20,25)(H,21,22,24)

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)=73.2484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -2.97187  SlogP: 1.9196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302688  Sterimol/B1: 2.99036  Sterimol/B2: 3.52438  Sterimol/B3: 3.64187
  Sterimol/B4: 8.40072  Sterimol/L: 21.3282 
 
 Surface and Volume Properties
  Accessible surface: 706.731  Positive charged surface: 485.61  Negative charged surface: 221.12  Volume: 377
  Hydrophobic surface: 553.479  Hydrophilic surface: 153.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.