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


ASINEX-ZINC00917087

 MMsINC code: MMs00219041
Type: Neutral
Formula: C24H19N3O2S
SMILES:   S(CC(=O)N1c2c(CCc3c1cccc3)cccc2)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C24H19N3O2S/c28-22(16-30-24-26-25-23(29-24)19-10-2-1-3-11-19)27-20-12-6-4-8-17(20)14-15-18-9-5-7-13-21(18)27/h1-13H,14-16H2

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)=141.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.501 g/mol  logS: -8.90825  SlogP: 5.29214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400205  Sterimol/B1: 3.59176  Sterimol/B2: 4.29544  Sterimol/B3: 5.14211
  Sterimol/B4: 6.42628  Sterimol/L: 20.1258 
 
 Surface and Volume Properties
  Accessible surface: 670.352  Positive charged surface: 353.939  Negative charged surface: 316.413  Volume: 382.625
  Hydrophobic surface: 550.082  Hydrophilic surface: 120.27
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.