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


ENAMINE-ZINC06623309

 MMsINC code: MMs01686965
Type: Neutral
Formula: C18H17NO7S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)C)c1cc(ccc1C(OC)=O)C(OC)=O
InChI:   InChI=1/C18H17NO7S/c1-11(20)12-4-7-14(8-5-12)19-27(23,24)16-10-13(17(21)25-2)6-9-15(16)18(22)26-3/h4-10,19H,1-3H3

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)=90.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.4 g/mol  logS: -4.12245  SlogP: 2.2632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170526  Sterimol/B1: 2.55589  Sterimol/B2: 5.04659  Sterimol/B3: 6.15263
  Sterimol/B4: 8.79495  Sterimol/L: 12.8537 
 
 Surface and Volume Properties
  Accessible surface: 611.21  Positive charged surface: 381.794  Negative charged surface: 229.416  Volume: 333.25
  Hydrophobic surface: 443.426  Hydrophilic surface: 167.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.