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


IBS-ZINC00328660

 MMsINC code: MMs01734851
Type: Neutral
Formula: C17H13N3O3S
SMILES:   s1c(nnc1NC(=O)c1ccccc1-c1ccccc1C(O)=O)C
InChI:   InChI=1/C17H13N3O3S/c1-10-19-20-17(24-10)18-15(21)13-8-4-2-6-11(13)12-7-3-5-9-14(12)16(22)23/h2-9H,1H3,(H,22,23)(H,18,20,21)

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)=102.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.375 g/mol  logS: -5.68115  SlogP: 3.46402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131973  Sterimol/B1: 3.48854  Sterimol/B2: 5.39351  Sterimol/B3: 5.87501
  Sterimol/B4: 6.27226  Sterimol/L: 14.4103 
 
 Surface and Volume Properties
  Accessible surface: 550.308  Positive charged surface: 292.701  Negative charged surface: 256.75  Volume: 295.75
  Hydrophobic surface: 418.617  Hydrophilic surface: 131.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01734852
IBS-ZINC00328660