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


ASINEX-ZINC00084342

 MMsINC code: MMs00071923
Type: Neutral
Formula: C18H15NO4S
SMILES:   S(C1CC(=O)N(Cc2ccccc2)C1=O)c1ccccc1C(O)=O
InChI:   InChI=1/C18H15NO4S/c20-16-10-15(24-14-9-5-4-8-13(14)18(22)23)17(21)19(16)11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/t15-/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)=71.9613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.387 g/mol  logS: -4.62823  SlogP: 3.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202549  Sterimol/B1: 2.47256  Sterimol/B2: 4.37831  Sterimol/B3: 4.38243
  Sterimol/B4: 7.91978  Sterimol/L: 13.6306 
 
 Surface and Volume Properties
  Accessible surface: 550.755  Positive charged surface: 309.237  Negative charged surface: 241.519  Volume: 305
  Hydrophobic surface: 384.551  Hydrophilic surface: 166.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00071924
ASINEX-ZINC00084342