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


PUBCHEM-ZINC00204449

 MMsINC code: MMs02639144
Type: Neutral
Formula: C16H16N4O3S
SMILES:   s1c(nnc1NC(=O)c1c(noc1C)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C16H16N4O3S/c1-4-12-13(9(2)23-20-12)14(21)17-16-19-18-15(24-16)10-5-7-11(22-3)8-6-10/h5-8H,4H2,1-3H3,(H,17,19,21)

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)=78.5792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.395 g/mol  logS: -5.50402  SlogP: 3.32479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501026  Sterimol/B1: 2.47913  Sterimol/B2: 2.81525  Sterimol/B3: 4.2554
  Sterimol/B4: 7.94319  Sterimol/L: 18.9652 
 
 Surface and Volume Properties
  Accessible surface: 592.895  Positive charged surface: 333.317  Negative charged surface: 259.578  Volume: 310.5
  Hydrophobic surface: 453.33  Hydrophilic surface: 139.565
 
 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.