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


ENAMINE-ZINC06942064

 MMsINC code: MMs01715265
Type: Neutral
Formula: C19H19N3O5S
SMILES:   s1cccc1C(=O)NCC(OCC(=O)N1c2c(NC(=O)C1(C)C)cccc2)=O
InChI:   InChI=1/C19H19N3O5S/c1-19(2)18(26)21-12-6-3-4-7-13(12)22(19)15(23)11-27-16(24)10-20-17(25)14-8-5-9-28-14/h3-9H,10-11H2,1-2H3,(H,20,25)(H,21,26)

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)=190.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -4.64164  SlogP: 1.785  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0227118  Sterimol/B1: 2.45655  Sterimol/B2: 2.84762  Sterimol/B3: 4.03886
  Sterimol/B4: 7.22257  Sterimol/L: 20.5448 
 
 Surface and Volume Properties
  Accessible surface: 640.189  Positive charged surface: 332.268  Negative charged surface: 307.922  Volume: 348.875
  Hydrophobic surface: 435.498  Hydrophilic surface: 204.691
 
 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.