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ASINEX-ZINC00420154

 MMsINC code: MMs00133111
Type: Neutral
Formula: C17H17NO4S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H17NO4S/c1-22-17(19)14-6-8-16(9-7-14)23(20,21)18-11-10-13-4-2-3-5-15(13)12-18/h2-9H,10-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.392 g/mol  logS: -3.63194  SlogP: 2.48657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054547  Sterimol/B1: 2.34698  Sterimol/B2: 3.94994  Sterimol/B3: 4.38556
  Sterimol/B4: 5.61799  Sterimol/L: 18.0303 
 
 Surface and Volume Properties
  Accessible surface: 559.511  Positive charged surface: 337.307  Negative charged surface: 222.204  Volume: 298
  Hydrophobic surface: 463.306  Hydrophilic surface: 96.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.