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


ASINEX-ZINC04849326

 MMsINC code: MMs00379716
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1OC)c1nc2c(cc1CC)cc(cc2)C
InChI:   InChI=1/C22H24N2O3S/c1-5-15-11-16-10-14(2)6-8-18(16)24-22(15)28-13-21(25)23-19-12-17(26-3)7-9-20(19)27-4/h6-12H,5,13H2,1-4H3,(H,23,25)

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)=114.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.55288  SlogP: 4.85359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292961  Sterimol/B1: 2.06274  Sterimol/B2: 2.54306  Sterimol/B3: 4.63425
  Sterimol/B4: 9.76314  Sterimol/L: 19.8018 
 
 Surface and Volume Properties
  Accessible surface: 702.652  Positive charged surface: 489.653  Negative charged surface: 207.602  Volume: 383.75
  Hydrophobic surface: 587.408  Hydrophilic surface: 115.244
 
 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.