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


ENAMINE-ZINC03536440

 MMsINC code: MMs01496354
Type: Neutral
Formula: C21H23NO6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)COC(=O)c1cccc(C)c1O
InChI:   InChI=1/C21H23NO6S/c1-15-6-5-7-18(20(15)24)21(25)28-14-19(23)16-8-10-17(11-9-16)29(26,27)22-12-3-2-4-13-22/h5-11,24H,2-4,12-14H2,1H3

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)=79.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.482 g/mol  logS: -4.33209  SlogP: 2.91492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302928  Sterimol/B1: 2.85044  Sterimol/B2: 3.52136  Sterimol/B3: 4.67291
  Sterimol/B4: 6.02485  Sterimol/L: 21.5567 
 
 Surface and Volume Properties
  Accessible surface: 680.948  Positive charged surface: 416.857  Negative charged surface: 264.091  Volume: 377.5
  Hydrophobic surface: 524.915  Hydrophilic surface: 156.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.