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


PUBCHEM-ZINC05799500

 MMsINC code: MMs03391147
Type: Neutral
Formula: C19H19N5O4S
SMILES:   S\1\C(=C\C(OC)=O)\C(=O)N(CC)/C/1=N\c1nc[nH]c1C(=O)Nc1ccc(cc1
)C
InChI:   InChI=1/C19H19N5O4S/c1-4-24-18(27)13(9-14(25)28-3)29-19(24)23-16-15(20-10-21-16)17(26)22-12-7-5-11(2)6-8-12/h5-10H,4H2,1-3H3,(H,20,21)(H,22,26)/b13-9-,23-19+

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)=92.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.458 g/mol  logS: -5.38309  SlogP: 2.61012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672129  Sterimol/B1: 3.2117  Sterimol/B2: 3.49052  Sterimol/B3: 4.09975
  Sterimol/B4: 10.3091  Sterimol/L: 17.0606 
 
 Surface and Volume Properties
  Accessible surface: 660.132  Positive charged surface: 418.062  Negative charged surface: 242.071  Volume: 364.875
  Hydrophobic surface: 452.278  Hydrophilic surface: 207.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.