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


CHEMDIV-ZINC04922244

 MMsINC code: MMs00968004
Type: Neutral
Formula: C23H24N2OS
SMILES:   S(CC(=O)Nc1ccc(cc1)CC)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C23H24N2OS/c1-2-16-11-13-17(14-12-16)24-22(26)15-27-23-18-7-3-5-9-20(18)25-21-10-6-4-8-19(21)23/h3,5,7,9,11-14H,2,4,6,8,10,15H2,1H3,(H,24,26)

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)=97.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.524 g/mol  logS: -7.0692  SlogP: 5.40671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335122  Sterimol/B1: 3.27681  Sterimol/B2: 3.7592  Sterimol/B3: 5.97866
  Sterimol/B4: 6.24422  Sterimol/L: 19.2369 
 
 Surface and Volume Properties
  Accessible surface: 677.68  Positive charged surface: 429.847  Negative charged surface: 242.977  Volume: 372.75
  Hydrophobic surface: 570.836  Hydrophilic surface: 106.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.