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


ASINEX-ZINC05019655

 MMsINC code: MMs00437843
Type: Neutral
Formula: C17H23NO3S
SMILES:   s1cccc1COc1ccc(cc1OC)CNC(CO)(C)C
InChI:   InChI=1/C17H23NO3S/c1-17(2,12-19)18-10-13-6-7-15(16(9-13)20-3)21-11-14-5-4-8-22-14/h4-9,18-19H,10-12H2,1-3H3

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)=88.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.441 g/mol  logS: -3.25259  SlogP: 3.729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575966  Sterimol/B1: 2.42676  Sterimol/B2: 2.77158  Sterimol/B3: 4.48567
  Sterimol/B4: 7.51352  Sterimol/L: 18.7054 
 
 Surface and Volume Properties
  Accessible surface: 614.796  Positive charged surface: 403.281  Negative charged surface: 211.515  Volume: 318.625
  Hydrophobic surface: 500.919  Hydrophilic surface: 113.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00437844
ASINEX-ZINC05019655