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


CHEMDIV-ZINC04912658

 MMsINC code: MMs00965421
Type: Neutral
Formula: C18H14N2OS2
SMILES:   s1c-2c(cc1C(=O)Nc1nc(ccc1)C)CSc1c-2cccc1
InChI:   InChI=1/C18H14N2OS2/c1-11-5-4-8-16(19-11)20-18(21)15-9-12-10-22-14-7-3-2-6-13(14)17(12)23-15/h2-9H,10H2,1H3,(H,19,20,21)

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)=61.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -6.06703  SlogP: 5.24292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00702557  Sterimol/B1: 2.61518  Sterimol/B2: 3.1013  Sterimol/B3: 3.41521
  Sterimol/B4: 6.1829  Sterimol/L: 17.7873 
 
 Surface and Volume Properties
  Accessible surface: 569.137  Positive charged surface: 300.213  Negative charged surface: 268.923  Volume: 304.875
  Hydrophobic surface: 465.431  Hydrophilic surface: 103.706
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.