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


ENAMINE-ZINC07061351

 MMsINC code: MMs01721754
Type: Neutral
Formula: C22H18N2O4S
SMILES:   s1cccc1C(NC(=O)COC(=O)c1cc(nc2c1cccc2)-c1occc1)C
InChI:   InChI=1/C22H18N2O4S/c1-14(20-9-5-11-29-20)23-21(25)13-28-22(26)16-12-18(19-8-4-10-27-19)24-17-7-3-2-6-15(16)17/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m0/s1

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)=84.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -6.39213  SlogP: 4.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253064  Sterimol/B1: 2.18439  Sterimol/B2: 5.1583  Sterimol/B3: 5.74731
  Sterimol/B4: 7.77308  Sterimol/L: 18.8206 
 
 Surface and Volume Properties
  Accessible surface: 698.165  Positive charged surface: 365.001  Negative charged surface: 327.197  Volume: 370
  Hydrophobic surface: 578.993  Hydrophilic surface: 119.172
 
 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.