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


PUBCHEM-ZINC06352249

 MMsINC code: MMs03681849
Type: Neutral
Formula: C20H25NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC(OCC)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H25NO4S/c1-5-25-19(22)14-15-6-10-17(11-7-15)21-26(23,24)18-12-8-16(9-13-18)20(2,3)4/h6-13,21H,5,14H2,1-4H3

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)=71.7833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.489 g/mol  logS: -5.83671  SlogP: 3.89047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638281  Sterimol/B1: 3.31149  Sterimol/B2: 3.6991  Sterimol/B3: 3.90154
  Sterimol/B4: 8.12835  Sterimol/L: 18.7487 
 
 Surface and Volume Properties
  Accessible surface: 656.59  Positive charged surface: 418.97  Negative charged surface: 237.62  Volume: 360.125
  Hydrophobic surface: 465.15  Hydrophilic surface: 191.44
 
 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.