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


ENAMINE-ZINC06407785

 MMsINC code: MMs01662942
Type: Neutral
Formula: C19H25N3O6S
SMILES:   S(CCC(NC(=O)c1ccccc1OC)C(OCC(=O)NC(=O)NCC=C)=O)C
InChI:   InChI=1/C19H25N3O6S/c1-4-10-20-19(26)22-16(23)12-28-18(25)14(9-11-29-3)21-17(24)13-7-5-6-8-15(13)27-2/h4-8,14H,1,9-12H2,2-3H3,(H,21,24)(H2,20,22,23,26)/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)=75.7408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.49 g/mol  logS: -4.08054  SlogP: 1.1017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332605  Sterimol/B1: 2.17978  Sterimol/B2: 5.55007  Sterimol/B3: 5.7988
  Sterimol/B4: 6.88361  Sterimol/L: 22.4932 
 
 Surface and Volume Properties
  Accessible surface: 763.853  Positive charged surface: 491.403  Negative charged surface: 272.451  Volume: 389.875
  Hydrophobic surface: 497.462  Hydrophilic surface: 266.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.