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


ASINEX-ZINC00069039

 MMsINC code: MMs00068665
Type: Neutral
Formula: C18H13N3OS
SMILES:   s1cccc1C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C18H13N3OS/c22-18(16-4-3-11-23-16)19-14-8-6-13(7-9-14)15-12-21-10-2-1-5-17(21)20-15/h1-12H,(H,19,22)

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)=70.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.388 g/mol  logS: -4.78756  SlogP: 4.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00577755  Sterimol/B1: 2.67199  Sterimol/B2: 2.78514  Sterimol/B3: 3.07024
  Sterimol/B4: 5.28949  Sterimol/L: 19.6305 
 
 Surface and Volume Properties
  Accessible surface: 564.472  Positive charged surface: 266.354  Negative charged surface: 298.118  Volume: 293.5
  Hydrophobic surface: 494.877  Hydrophilic surface: 69.595
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.