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ASINEX-ZINC00183420

 MMsINC code: MMs00087013
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCC)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C18H21NO4S/c1-5-23-18(20)15-8-6-7-9-16(15)19-24(21,22)17-13(3)10-12(2)11-14(17)4/h6-11,19H,5H2,1-4H3

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Potential Energy
Epot(MMFF94)=93.2977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -4.55052  SlogP: 3.58936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242025  Sterimol/B1: 3.61252  Sterimol/B2: 3.81948  Sterimol/B3: 6.07113
  Sterimol/B4: 7.07469  Sterimol/L: 13.9949 
 
 Surface and Volume Properties
  Accessible surface: 565.872  Positive charged surface: 337.898  Negative charged surface: 227.974  Volume: 321.625
  Hydrophobic surface: 466.467  Hydrophilic surface: 99.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.