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


PUBCHEM-ZINC05592730

 MMsINC code: MMs03316910
Type: Neutral
Formula: C14H15NO3S
SMILES:   s1c(C(O)=O)c(nc1CCOc1ccc(cc1)C)C
InChI:   InChI=1/C14H15NO3S/c1-9-3-5-11(6-4-9)18-8-7-12-15-10(2)13(19-12)14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)

Download   format file 
Drug Similarity  |  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)=45.5828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.344 g/mol  logS: -2.87571  SlogP: 3.07961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650051  Sterimol/B1: 2.48364  Sterimol/B2: 4.09917  Sterimol/B3: 4.24969
  Sterimol/B4: 5.46381  Sterimol/L: 16.5515 
 
 Surface and Volume Properties
  Accessible surface: 526.701  Positive charged surface: 310.984  Negative charged surface: 215.717  Volume: 258.875
  Hydrophobic surface: 419.462  Hydrophilic surface: 107.239
 
 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


MMs03316911
PUBCHEM-ZINC05592730