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


CHEMBRIDGE-ZINC01212220

 MMsINC code: MMs00688674
Type: Neutral
Formula: C20H23NO4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C20H23NO4S/c1-5-24-19(23)16-14-10-20(3,4)25-11-15(14)26-18(16)21-17(22)13-9-7-6-8-12(13)2/h6-9H,5,10-11H2,1-4H3,(H,21,22)

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)=115.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.473 g/mol  logS: -5.61015  SlogP: 4.60319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045714  Sterimol/B1: 2.36455  Sterimol/B2: 2.53547  Sterimol/B3: 4.76416
  Sterimol/B4: 10.0826  Sterimol/L: 17.1656 
 
 Surface and Volume Properties
  Accessible surface: 649.377  Positive charged surface: 401.583  Negative charged surface: 247.794  Volume: 351.5
  Hydrophobic surface: 512.824  Hydrophilic surface: 136.553
 
 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.