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


IBS-ZINC06764377

 MMsINC code: MMs01971753
Type: Neutral
Formula: C20H20N2O2S
SMILES:   s1c(nc(C)c1C(=O)NCc1ccc(OC)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C20H20N2O2S/c1-13-4-8-16(9-5-13)20-22-14(2)18(25-20)19(23)21-12-15-6-10-17(24-3)11-7-15/h4-11H,12H2,1-3H3,(H,21,23)

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)=67.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -5.84481  SlogP: 4.63194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320357  Sterimol/B1: 2.49761  Sterimol/B2: 3.42867  Sterimol/B3: 4.01385
  Sterimol/B4: 9.00916  Sterimol/L: 18.8401 
 
 Surface and Volume Properties
  Accessible surface: 650.58  Positive charged surface: 399.995  Negative charged surface: 250.585  Volume: 342.625
  Hydrophobic surface: 583.592  Hydrophilic surface: 66.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.