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


PUBCHEM-ZINC05592748

 MMsINC code: MMs03316944
Type: Neutral
Formula: C19H25NO3S
SMILES:   s1c(C(O)=O)c(nc1CCOc1ccc(cc1C(C)(C)C)CC)C
InChI:   InChI=1/C19H25NO3S/c1-6-13-7-8-15(14(11-13)19(3,4)5)23-10-9-16-20-12(2)17(24-16)18(21)22/h7-8,11H,6,9-10H2,1-5H3,(H,21,22)

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)=76.3735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.479 g/mol  logS: -5.09706  SlogP: 4.63106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758348  Sterimol/B1: 2.15648  Sterimol/B2: 3.5084  Sterimol/B3: 4.8812
  Sterimol/B4: 8.47514  Sterimol/L: 16.9642 
 
 Surface and Volume Properties
  Accessible surface: 629.242  Positive charged surface: 397.949  Negative charged surface: 231.293  Volume: 342.375
  Hydrophobic surface: 455.254  Hydrophilic surface: 173.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03316945
PUBCHEM-ZINC05592748