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


IBS-ZINC00528262

 MMsINC code: MMs01747006
Type: Neutral
Formula: C17H13N3O3S
SMILES:   S\1c2n(nc(n2)-c2ccccc2OC)C(=O)/C/1=C/c1oc(cc1)C
InChI:   InChI=1/C17H13N3O3S/c1-10-7-8-11(23-10)9-14-16(21)20-17(24-14)18-15(19-20)12-5-3-4-6-13(12)22-2/h3-9H,1-2H3/b14-9-

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)=105.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.375 g/mol  logS: -6.58124  SlogP: 3.64212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0037977  Sterimol/B1: 2.38881  Sterimol/B2: 2.51285  Sterimol/B3: 2.8345
  Sterimol/B4: 7.64697  Sterimol/L: 18.1225 
 
 Surface and Volume Properties
  Accessible surface: 579.903  Positive charged surface: 335.617  Negative charged surface: 244.286  Volume: 302.25
  Hydrophobic surface: 482.889  Hydrophilic surface: 97.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.