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


ASINEX-ZINC00895355

 MMsINC code: MMs00211109
Type: Neutral
Formula: C17H18N2O6S
SMILES:   S(=O)(=O)(NNC(=O)COc1cc(ccc1)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H18N2O6S/c1-12-4-3-5-14(10-12)25-11-16(20)18-19-26(22,23)15-8-6-13(7-9-15)17(21)24-2/h3-10,19H,11H2,1-2H3,(H,18,20)

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)=116.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.405 g/mol  logS: -4.49036  SlogP: 1.17012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218001  Sterimol/B1: 3.03748  Sterimol/B2: 3.67126  Sterimol/B3: 5.37563
  Sterimol/B4: 6.70209  Sterimol/L: 19.4341 
 
 Surface and Volume Properties
  Accessible surface: 649.547  Positive charged surface: 374.286  Negative charged surface: 275.262  Volume: 332.125
  Hydrophobic surface: 468.249  Hydrophilic surface: 181.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.