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


ASINEX-ZINC04497861

 MMsINC code: MMs00343186
Type: Neutral
Formula: C18H27ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NCCCOC(C)C)cc1
InChI:   InChI=1/C18H27ClN2O4S/c1-14(2)25-13-3-10-20-18(22)15-8-11-21(12-9-15)26(23,24)17-6-4-16(19)5-7-17/h4-7,14-15H,3,8-13H2,1-2H3,(H,20,22)

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)=28.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.943 g/mol  logS: -3.51299  SlogP: 2.672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641326  Sterimol/B1: 3.3587  Sterimol/B2: 4.5065  Sterimol/B3: 4.8273
  Sterimol/B4: 7.25521  Sterimol/L: 18.3974 
 
 Surface and Volume Properties
  Accessible surface: 686.457  Positive charged surface: 428.373  Negative charged surface: 258.085  Volume: 370.25
  Hydrophobic surface: 541.01  Hydrophilic surface: 145.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.