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


ASINEX-ZINC05000675

 MMsINC code: MMs00429800
Type: Neutral
Formula: C21H24N2O3S
SMILES:   S1CC(=O)N(Cc2occc2)C1c1ccc(cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H24N2O3S/c24-19-14-27-21(23(19)13-18-7-4-12-26-18)16-10-8-15(9-11-16)20(25)22-17-5-2-1-3-6-17/h4,7-12,17,21H,1-3,5-6,13-14H2,(H,22,25)/t21-/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)=50.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -5.58321  SlogP: 4.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069085  Sterimol/B1: 2.31632  Sterimol/B2: 3.9587  Sterimol/B3: 4.04225
  Sterimol/B4: 8.4528  Sterimol/L: 18.997 
 
 Surface and Volume Properties
  Accessible surface: 654.894  Positive charged surface: 396.501  Negative charged surface: 258.394  Volume: 368.25
  Hydrophobic surface: 530.783  Hydrophilic surface: 124.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.