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


ASINEX-ZINC06679243

 MMsINC code: MMs00443341
Type: Neutral
Formula: C20H23N3O5S
SMILES:   s1c2c(N(CC(=O)NCc3cc(OC)ccc3)C(=O)N(CCCOC)C2=O)cc1
InChI:   InChI=1/C20H23N3O5S/c1-27-9-4-8-22-19(25)18-16(7-10-29-18)23(20(22)26)13-17(24)21-12-14-5-3-6-15(11-14)28-2/h3,5-7,10-11H,4,8-9,12-13H2,1-2H3,(H,21,24)

Download   format file 
Drug Similarity  |  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)=49.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -3.86785  SlogP: 2.7582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272083  Sterimol/B1: 2.35655  Sterimol/B2: 2.49171  Sterimol/B3: 4.00554
  Sterimol/B4: 10.8372  Sterimol/L: 20.0575 
 
 Surface and Volume Properties
  Accessible surface: 706.766  Positive charged surface: 475.531  Negative charged surface: 231.235  Volume: 382.125
  Hydrophobic surface: 581.5  Hydrophilic surface: 125.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.