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


ASINEX-ZINC06678980

 MMsINC code: MMs00443123
Type: Neutral
Formula: C18H17N3OS2
SMILES:   S1C(C)C(=O)Nc2n(nc(c2C1c1ccsc1)C)-c1ccccc1
InChI:   InChI=1/C18H17N3OS2/c1-11-15-16(13-8-9-23-10-13)24-12(2)18(22)19-17(15)21(20-11)14-6-4-3-5-7-14/h3-10,12,16H,1-2H3,(H,19,22)/t12-,16-/m0/s1

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)=154.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.486 g/mol  logS: -5.22867  SlogP: 4.50092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765981  Sterimol/B1: 2.22798  Sterimol/B2: 2.23495  Sterimol/B3: 4.44878
  Sterimol/B4: 8.19416  Sterimol/L: 15.5789 
 
 Surface and Volume Properties
  Accessible surface: 551.499  Positive charged surface: 262.222  Negative charged surface: 289.277  Volume: 318.625
  Hydrophobic surface: 447.214  Hydrophilic surface: 104.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.