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


ASINEX-ZINC00824108

 MMsINC code: MMs00182145
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCOCC1)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C19H22N2O5S/c1-25-18-10-6-5-9-17(18)21(15-19(22)20-11-13-26-14-12-20)27(23,24)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3

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)=119.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -3.53074  SlogP: 1.7493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151218  Sterimol/B1: 2.25342  Sterimol/B2: 2.44555  Sterimol/B3: 5.82337
  Sterimol/B4: 10.2155  Sterimol/L: 15.0032 
 
 Surface and Volume Properties
  Accessible surface: 615.465  Positive charged surface: 425.661  Negative charged surface: 189.804  Volume: 354
  Hydrophobic surface: 546.214  Hydrophilic surface: 69.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.