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


IFLAB-ZINC04139293

 MMsINC code: MMs02021553
Type: Neutral
Formula: C19H24N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C19H24N2O2S/c1-14-5-7-16(8-6-14)19(22)20-15(2)18(17-4-3-13-24-17)21-9-11-23-12-10-21/h3-8,13,15,18H,9-12H2,1-2H3,(H,20,22)/t15-,18-/m1/s1

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)=96.2362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -4.09608  SlogP: 3.34382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240243  Sterimol/B1: 3.01724  Sterimol/B2: 5.77606  Sterimol/B3: 5.86878
  Sterimol/B4: 6.00381  Sterimol/L: 14.0323 
 
 Surface and Volume Properties
  Accessible surface: 584.32  Positive charged surface: 378.981  Negative charged surface: 205.339  Volume: 339.375
  Hydrophobic surface: 529.571  Hydrophilic surface: 54.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021554
IFLAB-ZINC04139293