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


ENAMINE-ZINC03289324

 MMsINC code: MMs01352327
Type: Neutral
Formula: C16H21NO4S
SMILES:   s1cccc1C(=O)CCC(OCC(=O)N1CCC(CC1)C)=O
InChI:   InChI=1/C16H21NO4S/c1-12-6-8-17(9-7-12)15(19)11-21-16(20)5-4-13(18)14-3-2-10-22-14/h2-3,10,12H,4-9,11H2,1H3

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)=40.6939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.413 g/mol  logS: -3.00442  SlogP: 2.5127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0219081  Sterimol/B1: 2.49778  Sterimol/B2: 2.87436  Sterimol/B3: 4.39142
  Sterimol/B4: 5.17038  Sterimol/L: 20.4912 
 
 Surface and Volume Properties
  Accessible surface: 596.085  Positive charged surface: 375.593  Negative charged surface: 220.492  Volume: 306
  Hydrophobic surface: 466.222  Hydrophilic surface: 129.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.