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


PUBCHEM-ZINC06520175

 MMsINC code: MMs03778688
Type: Neutral
Formula: C18H16N2O2S2
SMILES:   s1cccc1\C=C\CN1C(Sc2ccccc2)=C(C)C(=O)NC1=O
InChI:   InChI=1/C18H16N2O2S2/c1-13-16(21)19-18(22)20(11-5-9-14-10-6-12-23-14)17(13)24-15-7-3-2-4-8-15/h2-10,12H,11H2,1H3,(H,19,21,22)/b9-5+

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)=37.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -5.5749  SlogP: 4.3369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192494  Sterimol/B1: 2.15304  Sterimol/B2: 3.87039  Sterimol/B3: 6.90365
  Sterimol/B4: 8.36502  Sterimol/L: 14.0362 
 
 Surface and Volume Properties
  Accessible surface: 574.933  Positive charged surface: 280.661  Negative charged surface: 294.271  Volume: 324.375
  Hydrophobic surface: 434.054  Hydrophilic surface: 140.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.