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


PUBCHEM-ZINC05829999

 MMsINC code: MMs03404899
Type: Neutral
Formula: C18H17N5O4S
SMILES:   S=C1NN=C(N1\N=C\c1cc(OC)c(OC(=O)C)c(OC)c1)c1ncccc1
InChI:   InChI=1/C18H17N5O4S/c1-11(24)27-16-14(25-2)8-12(9-15(16)26-3)10-20-23-17(21-22-18(23)28)13-6-4-5-7-19-13/h4-10H,1-3H3,(H,22,28)/b20-10+

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)=193.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.431 g/mol  logS: -4.41867  SlogP: 1.9099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197035  Sterimol/B1: 2.84198  Sterimol/B2: 3.48085  Sterimol/B3: 3.54279
  Sterimol/B4: 8.69707  Sterimol/L: 17.0239 
 
 Surface and Volume Properties
  Accessible surface: 641.495  Positive charged surface: 408.752  Negative charged surface: 232.743  Volume: 353
  Hydrophobic surface: 432.652  Hydrophilic surface: 208.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.