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


KEYORGANICS-ZINC04002348

 MMsINC code: MMs02114872
Type: Neutral
Formula: C13H15N3O4S
SMILES:   s1c2nccc(OC)c2c(N\C=N\OC)c1C(OCC)=O
InChI:   InChI=1/C13H15N3O4S/c1-4-20-13(17)11-10(15-7-16-19-3)9-8(18-2)5-6-14-12(9)21-11/h5-7H,4H2,1-3H3,(H,15,16)

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)=90.6566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.346 g/mol  logS: -3.62983  SlogP: 2.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109552  Sterimol/B1: 2.72623  Sterimol/B2: 3.16631  Sterimol/B3: 4.32242
  Sterimol/B4: 7.23637  Sterimol/L: 14.6312 
 
 Surface and Volume Properties
  Accessible surface: 536.941  Positive charged surface: 405.639  Negative charged surface: 126.625  Volume: 273.75
  Hydrophobic surface: 419.933  Hydrophilic surface: 117.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.