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


ASINEX-ZINC04849399

 MMsINC code: MMs00379788
Type: Neutral
Formula: C18H20N4O2S2
SMILES:   s1c(nnc1NC(=O)CSc1nc2cc(OC)ccc2cc1CC)CC
InChI:   InChI=1/C18H20N4O2S2/c1-4-11-8-12-6-7-13(24-3)9-14(12)19-17(11)25-10-15(23)20-18-22-21-16(5-2)26-18/h6-9H,4-5,10H2,1-3H3,(H,20,22,23)

Download   format file 
Drug Similarity  |  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)=74.5401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.516 g/mol  logS: -6.16085  SlogP: 3.95044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161846  Sterimol/B1: 2.04548  Sterimol/B2: 2.53552  Sterimol/B3: 3.77771
  Sterimol/B4: 10.7921  Sterimol/L: 20.0738 
 
 Surface and Volume Properties
  Accessible surface: 672.744  Positive charged surface: 426.619  Negative charged surface: 240.449  Volume: 355.25
  Hydrophobic surface: 482.161  Hydrophilic surface: 190.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.