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


PUBCHEM-ZINC00048417

 MMsINC code: MMs02630111
Type: Neutral
Formula: C12H13N3O4S
SMILES:   S(=O)(=O)(C=1C(N)=C(CO)C(=O)NC=1N)c1ccccc1
InChI:   InChI=1/C12H13N3O4S/c13-9-8(6-16)12(17)15-11(14)10(9)20(18,19)7-4-2-1-3-5-7/h1-5,16H,6H2,(H5,13,14,15,17)

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)=78.2492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.319 g/mol  logS: -2.301  SlogP: -1.077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152506  Sterimol/B1: 2.2068  Sterimol/B2: 3.79201  Sterimol/B3: 5.51705
  Sterimol/B4: 6.28801  Sterimol/L: 12.1375 
 
 Surface and Volume Properties
  Accessible surface: 457.77  Positive charged surface: 276.784  Negative charged surface: 180.986  Volume: 241.875
  Hydrophobic surface: 217.726  Hydrophilic surface: 240.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.