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


PUBCHEM-ZINC03265746

 MMsINC code: MMs03010357
Type: Neutral
Formula: C21H16N4O3S
SMILES:   s1cc(nc1NC(=O)c1cc(nc2c1cccc2)-c1ncccc1)C(OCC)=O
InChI:   InChI=1/C21H16N4O3S/c1-2-28-20(27)18-12-29-21(24-18)25-19(26)14-11-17(16-9-5-6-10-22-16)23-15-8-4-3-7-13(14)15/h3-12H,2H2,1H3,(H,24,25,26)

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)=103.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.45 g/mol  logS: -5.38248  SlogP: 4.1823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00402307  Sterimol/B1: 2.39907  Sterimol/B2: 2.59662  Sterimol/B3: 5.27896
  Sterimol/B4: 8.89074  Sterimol/L: 17.3968 
 
 Surface and Volume Properties
  Accessible surface: 688.476  Positive charged surface: 401.541  Negative charged surface: 280.728  Volume: 361.375
  Hydrophobic surface: 529.115  Hydrophilic surface: 159.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.