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


IBS-ZINC06764584

 MMsINC code: MMs01972017
Type: Neutral
Formula: C20H20N2O3S
SMILES:   s1c(nc(C)c1C(=O)NCc1ccccc1OC)-c1ccc(OC)cc1
InChI:   InChI=1/C20H20N2O3S/c1-13-18(19(23)21-12-15-6-4-5-7-17(15)25-3)26-20(22-13)14-8-10-16(24-2)11-9-14/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)=78.0783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -5.42127  SlogP: 4.33212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760852  Sterimol/B1: 2.09029  Sterimol/B2: 4.81226  Sterimol/B3: 4.9158
  Sterimol/B4: 9.23522  Sterimol/L: 17.5789 
 
 Surface and Volume Properties
  Accessible surface: 659.272  Positive charged surface: 437.56  Negative charged surface: 221.712  Volume: 349.25
  Hydrophobic surface: 593.191  Hydrophilic surface: 66.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.