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


KEYORGANICS-ZINC01383063

 MMsINC code: MMs02094440
Type: Neutral
Formula: C18H16N2O2S2
SMILES:   S(=O)(=O)(Cc1nc(nc(SC)c1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H16N2O2S2/c1-23-17-12-15(13-24(21,22)16-10-6-3-7-11-16)19-18(20-17)14-8-4-2-5-9-14/h2-12H,13H2,1H3

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)=52.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -6.36757  SlogP: 4.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199084  Sterimol/B1: 2.49637  Sterimol/B2: 2.93821  Sterimol/B3: 3.20477
  Sterimol/B4: 9.59655  Sterimol/L: 17.0208 
 
 Surface and Volume Properties
  Accessible surface: 595.208  Positive charged surface: 297.634  Negative charged surface: 292.371  Volume: 325.125
  Hydrophobic surface: 480.911  Hydrophilic surface: 114.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.