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


IBS-ZINC05072363

 MMsINC code: MMs01921391
Type: Neutral
Formula: C13H13N3O3S
SMILES:   S(\C(=C\c1ccccc1OC)\C(O)=O)c1[nH]nc(n1)C
InChI:   InChI=1/C13H13N3O3S/c1-8-14-13(16-15-8)20-11(12(17)18)7-9-5-3-4-6-10(9)19-2/h3-7H,1-2H3,(H,17,18)(H,14,15,16)/b11-7-

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)=86.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -3.9843  SlogP: 2.33952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236937  Sterimol/B1: 2.96848  Sterimol/B2: 3.16273  Sterimol/B3: 6.21798
  Sterimol/B4: 6.56465  Sterimol/L: 12.7783 
 
 Surface and Volume Properties
  Accessible surface: 518.238  Positive charged surface: 332.05  Negative charged surface: 186.188  Volume: 258.25
  Hydrophobic surface: 347.97  Hydrophilic surface: 170.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01921392
IBS-ZINC05072363