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


ENAMINE-ZINC05524020

 MMsINC code: MMs01619979
Type: Tautomer
Formula: C19H28N2O3S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)CN1CCC(CC1)C)C
InChI:   InChI=1/C19H28N2O3S/c1-12-6-8-21(9-7-12)11-16(22)20-18-17(19(23)24-3)14-5-4-13(2)10-15(14)25-18/h12-13H,4-11H2,1-3H3,(H,20,22)/t13-/m0/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)=85.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -4.705  SlogP: 3.32984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277888  Sterimol/B1: 3.13022  Sterimol/B2: 3.47366  Sterimol/B3: 3.75805
  Sterimol/B4: 8.62651  Sterimol/L: 18.4218 
 
 Surface and Volume Properties
  Accessible surface: 650.255  Positive charged surface: 499.023  Negative charged surface: 151.232  Volume: 354.125
  Hydrophobic surface: 545.215  Hydrophilic surface: 105.04
 
 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:  
   
Parent related molecule:


MMs01619978
ENAMINE-ZINC05524020