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


PUBCHEM-ZINC05592504

 MMsINC code: MMs03316621
Type: Neutral
Formula: C19H17NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccc(cc1)C
InChI:   InChI=1/C19H17NO3S/c1-12-3-9-16(10-4-12)23-11-14-5-7-15(8-6-14)18-20-13(2)17(24-18)19(21)22/h3-10H,11H2,1-2H3,(H,21,22)

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)=73.9926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.415 g/mol  logS: -5.66808  SlogP: 4.97054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316379  Sterimol/B1: 3.60879  Sterimol/B2: 3.64243  Sterimol/B3: 4.18268
  Sterimol/B4: 4.23167  Sterimol/L: 20.3898 
 
 Surface and Volume Properties
  Accessible surface: 611.583  Positive charged surface: 341.626  Negative charged surface: 269.957  Volume: 320.125
  Hydrophobic surface: 497.933  Hydrophilic surface: 113.65
 
 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


MMs03316622
PUBCHEM-ZINC05592504