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


PUBCHEM-ZINC05592734

 MMsINC code: MMs03316916
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1c(C(O)=O)c(nc1CCOc1cc(ccc1C)C)C
InChI:   InChI=1/C15H17NO3S/c1-9-4-5-10(2)12(8-9)19-7-6-13-16-11(3)14(20-13)15(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)

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)=49.2951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.03618  SlogP: 3.38803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724861  Sterimol/B1: 1.969  Sterimol/B2: 4.14373  Sterimol/B3: 4.26625
  Sterimol/B4: 7.70805  Sterimol/L: 15.6693 
 
 Surface and Volume Properties
  Accessible surface: 553.322  Positive charged surface: 338.284  Negative charged surface: 215.038  Volume: 274.625
  Hydrophobic surface: 451.735  Hydrophilic surface: 101.587
 
 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


MMs03316917
PUBCHEM-ZINC05592734