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


ASINEX-ZINC00812228

 MMsINC code: MMs00175924
Type: Neutral
Formula: C21H23NO6S
SMILES:   S1CC(NC(=O)c2ccccc2)C(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1
InChI:   InChI=1/C21H23NO6S/c1-25-16-9-14(10-17(26-2)19(16)27-3)21(24)28-18-12-29-11-15(18)22-20(23)13-7-5-4-6-8-13/h4-10,15,18H,11-12H2,1-3H3,(H,22,23)/t15-,18-/m0/s1

Download   format file 
Drug Similarity  |  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)=124.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.482 g/mol  logS: -4.99894  SlogP: 2.7832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222377  Sterimol/B1: 2.10919  Sterimol/B2: 5.68752  Sterimol/B3: 6.93532
  Sterimol/B4: 9.2491  Sterimol/L: 15.8165 
 
 Surface and Volume Properties
  Accessible surface: 719.06  Positive charged surface: 497.224  Negative charged surface: 221.835  Volume: 386.25
  Hydrophobic surface: 587.584  Hydrophilic surface: 131.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.