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


CHEMBRIDGE-ZINC01170779

 MMsINC code: MMs00679106
Type: Neutral
Formula: C22H18N2OS2
SMILES:   s1c2c(nc1-c1cc(NC(=O)CSCc3ccccc3)ccc1)cccc2
InChI:   InChI=1/C22H18N2OS2/c25-21(15-26-14-16-7-2-1-3-8-16)23-18-10-6-9-17(13-18)22-24-19-11-4-5-12-20(19)27-22/h1-13H,14-15H2,(H,23,25)

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)=100.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -7.71752  SlogP: 6.1016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261351  Sterimol/B1: 3.27261  Sterimol/B2: 3.69749  Sterimol/B3: 4.02942
  Sterimol/B4: 9.13554  Sterimol/L: 19.2138 
 
 Surface and Volume Properties
  Accessible surface: 692.717  Positive charged surface: 382.774  Negative charged surface: 309.943  Volume: 369.75
  Hydrophobic surface: 589.588  Hydrophilic surface: 103.129
 
 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.