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


ASINEX-ZINC04847950

 MMsINC code: MMs00378309
Type: Neutral
Formula: C14H20N2O5S
SMILES:   S(=O)(=O)(NCCN1CCOCC1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C14H20N2O5S/c1-20-14(17)12-2-4-13(5-3-12)22(18,19)15-6-7-16-8-10-21-11-9-16/h2-5,15H,6-11H2,1H3

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)=56.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.389 g/mol  logS: -1.79396  SlogP: 0.0837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808811  Sterimol/B1: 2.37521  Sterimol/B2: 3.63885  Sterimol/B3: 4.16395
  Sterimol/B4: 8.66526  Sterimol/L: 16.3098 
 
 Surface and Volume Properties
  Accessible surface: 574.794  Positive charged surface: 413.519  Negative charged surface: 161.274  Volume: 294.125
  Hydrophobic surface: 434.921  Hydrophilic surface: 139.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00378310
ASINEX-ZINC04847950