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


PUBCHEM-ZINC06928740

 MMsINC code: MMs03904692
Type: Neutral
Formula: C19H17NO2S2
SMILES:   s1c2c(nc1/C(=C\c1ccc(SC)cc1)/CCC(O)=O)cccc2
InChI:   InChI=1/C19H17NO2S2/c1-23-15-9-6-13(7-10-15)12-14(8-11-18(21)22)19-20-16-4-2-3-5-17(16)24-19/h2-7,9-10,12H,8,11H2,1H3,(H,21,22)/b14-12-

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)=76.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -4.93976  SlogP: 5.4236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774372  Sterimol/B1: 2.43061  Sterimol/B2: 3.59155  Sterimol/B3: 4.34912
  Sterimol/B4: 8.26966  Sterimol/L: 16.6809 
 
 Surface and Volume Properties
  Accessible surface: 582.554  Positive charged surface: 303.616  Negative charged surface: 278.937  Volume: 329
  Hydrophobic surface: 432.429  Hydrophilic surface: 150.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03904693
PUBCHEM-ZINC06928740