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


ASINEX-ZINC04632282

 MMsINC code: MMs00356785
Type: Tautomer
Formula: C23H27NO4S
SMILES:   s1cccc1C(=O)C=1C(N(CCCOC(C)C)C(=O)C=1O)c1ccc(cc1)CC
InChI:   InChI=1/C23H27NO4S/c1-4-16-8-10-17(11-9-16)20-19(21(25)18-7-5-14-29-18)22(26)23(27)24(20)12-6-13-28-15(2)3/h5,7-11,14-15,20,26H,4,6,12-13H2,1-3H3/t20-/m0/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)=60.9879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.538 g/mol  logS: -5.65724  SlogP: 4.79937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191489  Sterimol/B1: 2.43725  Sterimol/B2: 3.8419  Sterimol/B3: 6.39001
  Sterimol/B4: 11.9209  Sterimol/L: 16.0742 
 
 Surface and Volume Properties
  Accessible surface: 725.673  Positive charged surface: 441.038  Negative charged surface: 284.635  Volume: 407
  Hydrophobic surface: 549.039  Hydrophilic surface: 176.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00356784
ASINEX-ZINC04632282