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


ENAMINE-ZINC06584475

 MMsINC code: MMs01677721
Type: Neutral
Formula: C23H23NO4S
SMILES:   S(=O)(=O)(NCC(OC(=O)c1ccccc1C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C23H23NO4S/c1-17-12-14-20(15-13-17)29(26,27)24-16-22(19-9-4-3-5-10-19)28-23(25)21-11-7-6-8-18(21)2/h3-15,22,24H,16H2,1-2H3/t22-/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)=80.1836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -6.11467  SlogP: 4.27554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166566  Sterimol/B1: 3.12143  Sterimol/B2: 4.80476  Sterimol/B3: 7.06796
  Sterimol/B4: 8.53663  Sterimol/L: 16.7896 
 
 Surface and Volume Properties
  Accessible surface: 707.527  Positive charged surface: 379.619  Negative charged surface: 327.908  Volume: 391
  Hydrophobic surface: 617.123  Hydrophilic surface: 90.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.