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


PUBCHEM-ZINC00471969

 MMsINC code: MMs02687988
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC(OCC)=O)Cc1ccccc1
InChI:   InChI=1/C17H19NO4S/c1-2-22-17(19)12-14-8-10-16(11-9-14)18-23(20,21)13-15-6-4-3-5-7-15/h3-11,18H,2,12-13H2,1H3

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)=56.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -3.76117  SlogP: 3.00047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429908  Sterimol/B1: 3.27313  Sterimol/B2: 3.91278  Sterimol/B3: 4.20852
  Sterimol/B4: 5.243  Sterimol/L: 19.7554 
 
 Surface and Volume Properties
  Accessible surface: 592.909  Positive charged surface: 368.162  Negative charged surface: 224.747  Volume: 309.5
  Hydrophobic surface: 457.966  Hydrophilic surface: 134.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.