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


ASINEX-ZINC01266028

 MMsINC code: MMs00234173
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1cccc1C(=O)N(Cc1cc2c(nc1O)cc(cc2)C)CC
InChI:   InChI=1/C18H18N2O2S/c1-3-20(18(22)16-5-4-8-23-16)11-14-10-13-7-6-12(2)9-15(13)19-17(14)21/h4-10H,3,11H2,1-2H3,(H,19,21)

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)=110.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -4.33857  SlogP: 4.23902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104403  Sterimol/B1: 2.21444  Sterimol/B2: 4.07269  Sterimol/B3: 4.27634
  Sterimol/B4: 6.77691  Sterimol/L: 16.277 
 
 Surface and Volume Properties
  Accessible surface: 560.337  Positive charged surface: 325.44  Negative charged surface: 228.96  Volume: 309.375
  Hydrophobic surface: 445.416  Hydrophilic surface: 114.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.