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IFLAB-ZINC00266351

 MMsINC code: MMs01978116
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OC)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H21NO4S/c1-18(2,3)13-9-11-14(12-10-13)24(21,22)19-16-8-6-5-7-15(16)17(20)23-4/h5-12,19H,1-4H3

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Potential Energy
Epot(MMFF94)=81.2375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -5.44803  SlogP: 3.5715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225109  Sterimol/B1: 4.78889  Sterimol/B2: 5.13526  Sterimol/B3: 5.16398
  Sterimol/B4: 5.93582  Sterimol/L: 13.9261 
 
 Surface and Volume Properties
  Accessible surface: 578.398  Positive charged surface: 359.61  Negative charged surface: 218.788  Volume: 323.5
  Hydrophobic surface: 428.858  Hydrophilic surface: 149.54
 
 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.