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


ASINEX-ZINC06681656

 MMsINC code: MMs00445126
Type: Neutral
Formula: C15H16N2O5S2
SMILES:   s1cc(S(=O)(=O)Nc2cc(ccc2C)C(O)=O)cc1C(=O)NCC
InChI:   InChI=1/C15H16N2O5S2/c1-3-16-14(18)13-7-11(8-23-13)24(21,22)17-12-6-10(15(19)20)5-4-9(12)2/h4-8,17H,3H2,1-2H3,(H,16,18)(H,19,20)

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)=41.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.434 g/mol  logS: -3.4566  SlogP: 2.30522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152211  Sterimol/B1: 3.72763  Sterimol/B2: 4.19789  Sterimol/B3: 5.7037
  Sterimol/B4: 6.08115  Sterimol/L: 15.5547 
 
 Surface and Volume Properties
  Accessible surface: 581.011  Positive charged surface: 298.603  Negative charged surface: 282.408  Volume: 309.75
  Hydrophobic surface: 345.218  Hydrophilic surface: 235.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00445127
ASINEX-ZINC06681656