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


PUBCHEM-ZINC06595878

 MMsINC code: MMs03814039
Type: Ionized
Formula: C17H20NO3S-
SMILES:   s1cc(nc1CC(=O)[O-])-c1cc(C(C)(C)C)c(OCC)cc1
InChI:   InChI=1/C17H21NO3S/c1-5-21-14-7-6-11(8-12(14)17(2,3)4)13-10-22-15(18-13)9-16(19)20/h6-8,10H,5,9H2,1-4H3,(H,19,20)/p-1

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)=60.2587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -4.85655  SlogP: 2.79867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617872  Sterimol/B1: 3.38373  Sterimol/B2: 3.87183  Sterimol/B3: 4.0167
  Sterimol/B4: 6.51693  Sterimol/L: 15.8955 
 
 Surface and Volume Properties
  Accessible surface: 575.087  Positive charged surface: 325.06  Negative charged surface: 250.027  Volume: 309.5
  Hydrophobic surface: 411.232  Hydrophilic surface: 163.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03814038
PUBCHEM-ZINC06595878