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


ASINEX-ZINC06679158

 MMsINC code: MMs00443272
Type: Neutral
Formula: C19H19N3OS2
SMILES:   S1C(C)C(=O)Nc2n(nc(c2C1c1sccc1)C)-c1ccccc1C
InChI:   InChI=1/C19H19N3OS2/c1-11-7-4-5-8-14(11)22-18-16(12(2)21-22)17(15-9-6-10-24-15)25-13(3)19(23)20-18/h4-10,13,17H,1-3H3,(H,20,23)/t13-,17+/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)=172.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.513 g/mol  logS: -5.54206  SlogP: 4.80934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101284  Sterimol/B1: 2.31333  Sterimol/B2: 2.60453  Sterimol/B3: 5.41916
  Sterimol/B4: 9.10146  Sterimol/L: 15.2499 
 
 Surface and Volume Properties
  Accessible surface: 578.818  Positive charged surface: 312.667  Negative charged surface: 266.152  Volume: 335.5
  Hydrophobic surface: 486.896  Hydrophilic surface: 91.922
 
 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.