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


ENAMINE-ZINC03244726

 MMsINC code: MMs01326904
Type: Neutral
Formula: C14H19NO4S
SMILES:   s1ccc(C)c1C(OCC(=O)N1CC(OC(C1)C)C)=O
InChI:   InChI=1/C14H19NO4S/c1-9-4-5-20-13(9)14(17)18-8-12(16)15-6-10(2)19-11(3)7-15/h4-5,10-11H,6-8H2,1-3H3/t10-,11-/m1/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)=74.8016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -2.74623  SlogP: 1.84912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048492  Sterimol/B1: 2.90946  Sterimol/B2: 3.38741  Sterimol/B3: 3.74504
  Sterimol/B4: 6.08854  Sterimol/L: 15.3561 
 
 Surface and Volume Properties
  Accessible surface: 541.436  Positive charged surface: 333.435  Negative charged surface: 208.001  Volume: 274.875
  Hydrophobic surface: 424.737  Hydrophilic surface: 116.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.