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


ENAMINE-ZINC06589357

 MMsINC code: MMs01680414
Type: Neutral
Formula: C17H28N2O4S
SMILES:   S1(=O)(=O)CC(N(C(=O)c2[nH]c(C)c(C(O)C)c2C)CC(C)C)CC1
InChI:   InChI=1/C17H28N2O4S/c1-10(2)8-19(14-6-7-24(22,23)9-14)17(21)16-11(3)15(13(5)20)12(4)18-16/h10,13-14,18,20H,6-9H2,1-5H3/t13-,14-/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)=64.8013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.487 g/mol  logS: -1.78578  SlogP: 2.06564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166398  Sterimol/B1: 2.29681  Sterimol/B2: 3.11011  Sterimol/B3: 5.83345
  Sterimol/B4: 7.71825  Sterimol/L: 14.7339 
 
 Surface and Volume Properties
  Accessible surface: 570.63  Positive charged surface: 335.623  Negative charged surface: 235.007  Volume: 337.875
  Hydrophobic surface: 364.039  Hydrophilic surface: 206.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.