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


CHEMDIV-ZINC06917316

 MMsINC code: MMs01061749
Type: Neutral
Formula: C21H24N2O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C)c1cc2c(NC(=O)C2C2CCCC2)cc1
InChI:   InChI=1/C21H24N2O3S/c1-14-6-8-15(9-7-14)13-22-27(25,26)17-10-11-19-18(12-17)20(21(24)23-19)16-4-2-3-5-16/h6-12,16,20,22H,2-5,13H2,1H3,(H,23,24)/t20-/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)=47.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -6.01125  SlogP: 3.96582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104324  Sterimol/B1: 3.04004  Sterimol/B2: 4.53484  Sterimol/B3: 5.73288
  Sterimol/B4: 7.13707  Sterimol/L: 16.8543 
 
 Surface and Volume Properties
  Accessible surface: 640.68  Positive charged surface: 382.478  Negative charged surface: 258.202  Volume: 360.75
  Hydrophobic surface: 489.959  Hydrophilic surface: 150.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.