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


IFLAB-ZINC05153169

 MMsINC code: MMs02074729
Type: Ionized
Formula: C24H27N2O2S+
SMILES:   s1cccc1C([NH+]1CCc2c(C1)cccc2)CNC(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C24H26N2O2S/c1-28-21-10-8-18(9-11-21)15-24(27)25-16-22(23-7-4-14-29-23)26-13-12-19-5-2-3-6-20(19)17-26/h2-11,14,22H,12-13,15-17H2,1H3,(H,25,27)/p+1/t22-/m0/s1

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)=75.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.0427  SlogP: 3.15974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595621  Sterimol/B1: 3.22484  Sterimol/B2: 3.54728  Sterimol/B3: 5.02225
  Sterimol/B4: 10.1011  Sterimol/L: 18.5838 
 
 Surface and Volume Properties
  Accessible surface: 710.544  Positive charged surface: 457.984  Negative charged surface: 252.56  Volume: 408
  Hydrophobic surface: 660.397  Hydrophilic surface: 50.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs02074728
IFLAB-ZINC05153169