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


ASINEX-ZINC01325223

 MMsINC code: MMs00234843
Type: Ionized
Formula: C14H19N2O6S2-
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)[O-])c1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C14H20N2O6S2/c1-15(2)23(19,20)12-5-7-13(8-6-12)24(21,22)16-9-3-4-11(10-16)14(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)/p-1/t11-/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)=-1.83061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.446 g/mol  logS: -1.77715  SlogP: -0.9125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842085  Sterimol/B1: 3.38311  Sterimol/B2: 4.46795  Sterimol/B3: 4.4842
  Sterimol/B4: 5.76613  Sterimol/L: 15.8618 
 
 Surface and Volume Properties
  Accessible surface: 558.785  Positive charged surface: 326.161  Negative charged surface: 232.624  Volume: 313.125
  Hydrophobic surface: 347.929  Hydrophilic surface: 210.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs00234842
ASINEX-ZINC01325223