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


ASINEX-ZINC02623479

 MMsINC code: MMs00275844
Type: Neutral
Formula: C13H19NO4S2
SMILES:   S(=O)(=O)(NC(CCSC)C(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C13H19NO4S2/c1-9-4-5-10(2)12(8-9)20(17,18)14-11(13(15)16)6-7-19-3/h4-5,8,11,14H,6-7H2,1-3H3,(H,15,16)/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)=37.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.43 g/mol  logS: -3.04674  SlogP: 1.78804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148082  Sterimol/B1: 2.24446  Sterimol/B2: 4.37881  Sterimol/B3: 5.15355
  Sterimol/B4: 7.38247  Sterimol/L: 15.5025 
 
 Surface and Volume Properties
  Accessible surface: 533.162  Positive charged surface: 300.851  Negative charged surface: 232.31  Volume: 281.75
  Hydrophobic surface: 366.092  Hydrophilic surface: 167.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00275845
ASINEX-ZINC02623479