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


PUBCHEM-ZINC05592382

 MMsINC code: MMs03316467
Type: Neutral
Formula: C14H15NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc(OCCC)ccc1
InChI:   InChI=1/C14H15NO3S/c1-3-7-18-11-6-4-5-10(8-11)13-15-9(2)12(19-13)14(16)17/h4-6,8H,3,7H2,1-2H3,(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)=46.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.344 g/mol  logS: -3.95524  SlogP: 3.60552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00959193  Sterimol/B1: 2.37572  Sterimol/B2: 2.51217  Sterimol/B3: 4.33584
  Sterimol/B4: 5.75363  Sterimol/L: 16.9434 
 
 Surface and Volume Properties
  Accessible surface: 524.235  Positive charged surface: 317.504  Negative charged surface: 206.731  Volume: 258.75
  Hydrophobic surface: 389.492  Hydrophilic surface: 134.743
 
 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


MMs03316468
PUBCHEM-ZINC05592382