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


ASINEX-ZINC06681510

 MMsINC code: MMs00444967
Type: Neutral
Formula: C13H12N2O5S2
SMILES:   s1cc(S(=O)(=O)Nc2cc(ccc2C)C(O)=O)cc1C(=O)N
InChI:   InChI=1/C13H12N2O5S2/c1-7-2-3-8(13(17)18)4-10(7)15-22(19,20)9-5-11(12(14)16)21-6-9/h2-6,15H,1H3,(H2,14,16)(H,17,18)

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)=39.7847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.38 g/mol  logS: -3.23538  SlogP: 1.65442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231418  Sterimol/B1: 2.27989  Sterimol/B2: 3.07388  Sterimol/B3: 5.79607
  Sterimol/B4: 7.78353  Sterimol/L: 13.4988 
 
 Surface and Volume Properties
  Accessible surface: 515.42  Positive charged surface: 239.471  Negative charged surface: 275.949  Volume: 271.875
  Hydrophobic surface: 238.691  Hydrophilic surface: 276.729
 
 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


MMs00444968
ASINEX-ZINC06681510