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


ASINEX-ZINC00791278

 MMsINC code: MMs00164965
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCCCC1)C2=O)-c1ccccc1
InChI:   InChI=1/C19H19N3O2S/c23-16(21-9-5-2-6-10-21)11-22-13-20-18-17(19(22)24)15(12-25-18)14-7-3-1-4-8-14/h1,3-4,7-8,12-13H,2,5-6,9-11H2

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)=53.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.19386  SlogP: 3.5432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685185  Sterimol/B1: 2.51433  Sterimol/B2: 3.49205  Sterimol/B3: 3.90428
  Sterimol/B4: 8.74634  Sterimol/L: 16.3352 
 
 Surface and Volume Properties
  Accessible surface: 590.512  Positive charged surface: 365.237  Negative charged surface: 225.275  Volume: 327.875
  Hydrophobic surface: 513.319  Hydrophilic surface: 77.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.