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


ASINEX-ZINC00908178

 MMsINC code: MMs00215867
Type: Neutral
Formula: C19H19N3O3S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1C)COc1ccccc1OC
InChI:   InChI=1/C19H19N3O3S/c1-22-18(12-25-17-11-7-6-10-16(17)24-2)20-21-19(22)26-13-15(23)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3

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)=92.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -5.30026  SlogP: 4.0033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487636  Sterimol/B1: 2.33063  Sterimol/B2: 2.5676  Sterimol/B3: 5.76747
  Sterimol/B4: 7.38913  Sterimol/L: 20.89 
 
 Surface and Volume Properties
  Accessible surface: 650.398  Positive charged surface: 403.308  Negative charged surface: 247.09  Volume: 344.75
  Hydrophobic surface: 524.762  Hydrophilic surface: 125.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.