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


ASINEX-ZINC06680861

 MMsINC code: MMs00444563
Type: Neutral
Formula: C13H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(CC)C
InChI:   InChI=1/C13H20N2O4S2/c1-3-10(2)14-13(16)12-8-11(9-20-12)21(17,18)15-4-6-19-7-5-15/h8-10H,3-7H2,1-2H3,(H,14,16)/t10-/m0/s1

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)=36.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.445 g/mol  logS: -2.39891  SlogP: 1.2973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880021  Sterimol/B1: 2.2382  Sterimol/B2: 4.22452  Sterimol/B3: 4.58307
  Sterimol/B4: 6.49454  Sterimol/L: 15.8468 
 
 Surface and Volume Properties
  Accessible surface: 555.686  Positive charged surface: 348.039  Negative charged surface: 207.647  Volume: 293.75
  Hydrophobic surface: 411.82  Hydrophilic surface: 143.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.