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


CHEMBRIDGE-ZINC00613099

 MMsINC code: MMs00633756
Type: Neutral
Formula: C17H14N2O2S
SMILES:   s1cc(nc1Nc1cc(ccc1)C(=O)C)-c1ccc(O)cc1
InChI:   InChI=1/C17H14N2O2S/c1-11(20)13-3-2-4-14(9-13)18-17-19-16(10-22-17)12-5-7-15(21)8-6-12/h2-10,21H,1H3,(H,18,19)

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)=81.9306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -4.82207  SlogP: 4.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187213  Sterimol/B1: 2.26032  Sterimol/B2: 2.52224  Sterimol/B3: 3.45822
  Sterimol/B4: 6.70346  Sterimol/L: 17.5432 
 
 Surface and Volume Properties
  Accessible surface: 552.848  Positive charged surface: 298.791  Negative charged surface: 254.057  Volume: 286.75
  Hydrophobic surface: 421.182  Hydrophilic surface: 131.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.