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


ASINEX-ZINC02293268

 MMsINC code: MMs00267933
Type: Neutral
Formula: C19H15N3O4S2
SMILES:   S\1\C(=C\2/c3cc(ccc3NC/2=O)C)\C(=O)N/C/1=N/S(=O)(=O)c1ccc(cc
1)C
InChI:   InChI=1/C19H15N3O4S2/c1-10-3-6-12(7-4-10)28(25,26)22-19-21-18(24)16(27-19)15-13-9-11(2)5-8-14(13)20-17(15)23/h3-9H,1-2H3,(H,20,23)(H,21,22,24)/b16-15-

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)=61.5571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -6.54074  SlogP: 2.57454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231965  Sterimol/B1: 3.54451  Sterimol/B2: 3.68295  Sterimol/B3: 3.92081
  Sterimol/B4: 6.04505  Sterimol/L: 20.4219 
 
 Surface and Volume Properties
  Accessible surface: 640.176  Positive charged surface: 337.844  Negative charged surface: 302.332  Volume: 347.25
  Hydrophobic surface: 412.035  Hydrophilic surface: 228.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.