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


ENAMINE-ZINC06553151

 MMsINC code: MMs01672931
Type: Neutral
Formula: C21H18N2O4S
SMILES:   s1cccc1CC(=O)Nc1ccccc1C(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C21H18N2O4S/c24-20(11-15-4-3-9-28-15)23-17-6-2-1-5-16(17)21(25)22-12-14-7-8-18-19(10-14)27-13-26-18/h1-10H,11-13H2,(H,22,25)(H,23,24)

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)=94.5783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -5.09214  SlogP: 3.85437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044734  Sterimol/B1: 2.39605  Sterimol/B2: 3.29142  Sterimol/B3: 4.42439
  Sterimol/B4: 7.44232  Sterimol/L: 21.2339 
 
 Surface and Volume Properties
  Accessible surface: 667.602  Positive charged surface: 388.461  Negative charged surface: 279.14  Volume: 355
  Hydrophobic surface: 549.214  Hydrophilic surface: 118.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.