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


ASINEX-ZINC01324797

MMsINC code: MMs00234758

Type: Neutral
Formula: C17H20N2O5S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)C(=O)NCc1occc1
InChI:   InChI=1/C17H20N2O5S/c20-17(18-11-14-3-1-9-23-14)13-5-7-16(8-6-13)25(21,22)19-12-15-4-2-10-24-15/h1,3,5-9,15,19H,2,4,10-12H2,(H,18,20)/t15-/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)=37.6914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.422 g/mol  logS: -3.58348  SlogP: 1.9333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749991  Sterimol/B1: 2.54595  Sterimol/B2: 3.98596  Sterimol/B3: 4.54767
  Sterimol/B4: 8.4248  Sterimol/L: 17.4365 
 
 Surface and Volume Properties
  Accessible surface: 634.991  Positive charged surface: 369.358  Negative charged surface: 265.632  Volume: 325.125
  Hydrophobic surface: 479.921  Hydrophilic surface: 155.07
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.