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


PUBCHEM-ZINC06352205

MMsINC code: MMs03681809

Type: Neutral
Formula: C18H21NO5S
SMILES:   S(=O)(=O)(Nc1cc(OC)c(cc1)C(OC)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H21NO5S/c1-12(2)13-5-8-15(9-6-13)25(21,22)19-14-7-10-16(18(20)24-4)17(11-14)23-3/h5-12,19H,1-4H3

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)=79.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.434 g/mol  logS: -4.98319  SlogP: 3.406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218925  Sterimol/B1: 3.17537  Sterimol/B2: 3.94472  Sterimol/B3: 6.32476
  Sterimol/B4: 8.05688  Sterimol/L: 15.1047 
 
 Surface and Volume Properties
  Accessible surface: 618.901  Positive charged surface: 421.942  Negative charged surface: 196.959  Volume: 334.375
  Hydrophobic surface: 458.98  Hydrophilic surface: 159.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.