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


PUBCHEM-ZINC06383010

 MMsINC code: MMs03698448
Type: Tautomer
Formula: C21H23NO5S
SMILES:   s1cccc1C\1N(CCOCCO)C(=O)C(=O)/C/1=C(\O)/CCc1ccccc1
InChI:   InChI=1/C21H23NO5S/c23-11-13-27-12-10-22-19(17-7-4-14-28-17)18(20(25)21(22)26)16(24)9-8-15-5-2-1-3-6-15/h1-7,14,19,23-24H,8-13H2/b18-16+/t19-/m1/s1

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)=92.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -3.55276  SlogP: 2.74977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142227  Sterimol/B1: 3.27135  Sterimol/B2: 4.26678  Sterimol/B3: 4.93487
  Sterimol/B4: 7.62747  Sterimol/L: 17.355 
 
 Surface and Volume Properties
  Accessible surface: 665.874  Positive charged surface: 399.156  Negative charged surface: 266.718  Volume: 373.375
  Hydrophobic surface: 530.319  Hydrophilic surface: 135.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03698445
PUBCHEM-ZINC06383010