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


ENAMINE-ZINC05613615

 MMsINC code: MMs01627720
Type: Neutral
Formula: C20H23NO5S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCC(=O)C(C)(C)C)=O
InChI:   InChI=1/C20H23NO5S/c1-20(2,3)18(22)14-26-19(23)16-10-7-11-17(12-16)27(24,25)21-13-15-8-5-4-6-9-15/h4-12,21H,13-14H2,1-3H3

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)=50.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.472 g/mol  logS: -4.31651  SlogP: 3.2035  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0601565  Sterimol/B1: 3.11208  Sterimol/B2: 4.22927  Sterimol/B3: 5.41748
  Sterimol/B4: 5.89616  Sterimol/L: 19.2762 
 
 Surface and Volume Properties
  Accessible surface: 677.122  Positive charged surface: 377.591  Negative charged surface: 299.531  Volume: 366
  Hydrophobic surface: 472.796  Hydrophilic surface: 204.326
 
 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.