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


PUBCHEM-ZINC03105609

 MMsINC code: MMs02994614
Type: Neutral
Formula: C23H21NO5S
SMILES:   S(=O)(=O)(NCC(OCc1ccc(cc1)C(=O)c1ccccc1)=O)c1ccc(cc1)C
InChI:   InChI=1/C23H21NO5S/c1-17-7-13-21(14-8-17)30(27,28)24-15-22(25)29-16-18-9-11-20(12-10-18)23(26)19-5-3-2-4-6-19/h2-14,24H,15-16H2,1H3

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)=92.7038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.489 g/mol  logS: -5.94566  SlogP: 3.51412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0505372  Sterimol/B1: 2.07278  Sterimol/B2: 4.2613  Sterimol/B3: 4.33602
  Sterimol/B4: 8.56015  Sterimol/L: 20.3669 
 
 Surface and Volume Properties
  Accessible surface: 721.339  Positive charged surface: 382.065  Negative charged surface: 339.273  Volume: 387.875
  Hydrophobic surface: 553.271  Hydrophilic surface: 168.068
 
 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.