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


ASINEX-ZINC00380176

 MMsINC code: MMs00127188
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H21NO4S/c1-18(2,3)14-7-11-16(12-8-14)24(21,22)19-15-9-5-13(6-10-15)17(20)23-4/h5-12,19H,1-4H3

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)=71.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -5.44803  SlogP: 3.5715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908601  Sterimol/B1: 2.34174  Sterimol/B2: 3.45637  Sterimol/B3: 4.98263
  Sterimol/B4: 7.80749  Sterimol/L: 15.8729 
 
 Surface and Volume Properties
  Accessible surface: 590.986  Positive charged surface: 368.266  Negative charged surface: 222.72  Volume: 326.625
  Hydrophobic surface: 417.438  Hydrophilic surface: 173.548
 
 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.