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


ASINEX-ZINC00917527

 MMsINC code: MMs00219325
Type: Neutral
Formula: C15H22N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C15H22N2O4S/c1-15(2,3)14(18)16-12-4-6-13(7-5-12)22(19,20)17-8-10-21-11-9-17/h4-7H,8-11H2,1-3H3,(H,16,18)

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)=72.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -2.40468  SlogP: 1.6921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056379  Sterimol/B1: 2.57719  Sterimol/B2: 3.53776  Sterimol/B3: 4.15004
  Sterimol/B4: 5.28367  Sterimol/L: 16.3567 
 
 Surface and Volume Properties
  Accessible surface: 556.956  Positive charged surface: 373.165  Negative charged surface: 183.791  Volume: 302.375
  Hydrophobic surface: 410.522  Hydrophilic surface: 146.434
 
 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.