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


PUBCHEM-ZINC05672721

 MMsINC code: MMs03342814
Type: Neutral
Formula: C19H16N6O2S
SMILES:   S(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C19H16N6O2S/c20-17-16-18(22-11-21-17)25-19(24-16)28-10-15(26)23-12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-9,11H,10H2,(H,23,26)(H3,20,21,22,24,25)

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)=94.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.443 g/mol  logS: -6.90636  SlogP: 3.4582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316179  Sterimol/B1: 2.7117  Sterimol/B2: 4.32587  Sterimol/B3: 4.44384
  Sterimol/B4: 5.40063  Sterimol/L: 22.789 
 
 Surface and Volume Properties
  Accessible surface: 666.765  Positive charged surface: 420.591  Negative charged surface: 246.174  Volume: 349.375
  Hydrophobic surface: 395.74  Hydrophilic surface: 271.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.