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


CHEMBLOCK-ZINC00712342

 MMsINC code: MMs00507445
Type: Neutral
Formula: C20H20N2O4S
SMILES:   S(=O)(=O)(C(C)(C)C)c1ccccc1-c1noc(-c2ccccc2)c1C(=O)N
InChI:   InChI=1/C20H20N2O4S/c1-20(2,3)27(24,25)15-12-8-7-11-14(15)17-16(19(21)23)18(26-22-17)13-9-5-4-6-10-13/h4-12H,1-3H3,(H2,21,23)

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)=116.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -6.19603  SlogP: 3.6797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778326  Sterimol/B1: 3.58221  Sterimol/B2: 4.01212  Sterimol/B3: 4.09445
  Sterimol/B4: 6.9058  Sterimol/L: 15.7605 
 
 Surface and Volume Properties
  Accessible surface: 585.15  Positive charged surface: 321.349  Negative charged surface: 263.801  Volume: 348.25
  Hydrophobic surface: 410.625  Hydrophilic surface: 174.525
 
 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.