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


IFLAB-ZINC02688795

 MMsINC code: MMs01993635
Type: Neutral
Formula: C23H27N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC1(CCCC1)CC(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C23H27N3O4S/c1-30-18-10-8-17(9-11-18)16-24-22(27)15-23(12-4-5-13-23)14-21-25-19-6-2-3-7-20(19)31(28,29)26-21/h2-3,6-11H,4-5,12-16H2,1H3,(H,24,27)(H,25,26)

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)=62.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -5.99849  SlogP: 3.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13529  Sterimol/B1: 3.49346  Sterimol/B2: 5.97764  Sterimol/B3: 6.39165
  Sterimol/B4: 7.23625  Sterimol/L: 16.637 
 
 Surface and Volume Properties
  Accessible surface: 710.634  Positive charged surface: 455.353  Negative charged surface: 255.28  Volume: 405.75
  Hydrophobic surface: 573.985  Hydrophilic surface: 136.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.