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PUBCHEM-ZINC00581897

 MMsINC code: MMs02709825
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1cccc(C)c1C)c1cc(ccc1C)C(OCC)=O
InChI:   InChI=1/C18H21NO4S/c1-5-23-18(20)15-10-9-13(3)17(11-15)24(21,22)19-16-8-6-7-12(2)14(16)4/h6-11,19H,5H2,1-4H3

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Potential Energy
Epot(MMFF94)=75.157 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: 0.070039  Sterimol/B1: 3.11368  Sterimol/B2: 3.64902  Sterimol/B3: 4.89061
  Sterimol/B4: 7.31019  Sterimol/L: 16.4893 
 
 Surface and Volume Properties
  Accessible surface: 591.075  Positive charged surface: 337.656  Negative charged surface: 253.418  Volume: 324.75
  Hydrophobic surface: 467.123  Hydrophilic surface: 123.952
 
 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.