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IBS-ZINC00078911

 MMsINC code: MMs01729520
Type: Neutral
Formula: C19H23NO2S
SMILES:   S(=O)(=O)(\N=C\c1ccc(cc1)C(C)(C)C)CCc1ccccc1
InChI:   InChI=1/C19H23NO2S/c1-19(2,3)18-11-9-17(10-12-18)15-20-23(21,22)14-13-16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3/b20-15+

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Potential Energy
Epot(MMFF94)=63.4242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.464 g/mol  logS: -5.5578  SlogP: 3.97547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411487  Sterimol/B1: 2.37497  Sterimol/B2: 3.90791  Sterimol/B3: 4.87426
  Sterimol/B4: 4.88522  Sterimol/L: 18.5899 
 
 Surface and Volume Properties
  Accessible surface: 625.448  Positive charged surface: 354.228  Negative charged surface: 271.219  Volume: 331.625
  Hydrophobic surface: 493.524  Hydrophilic surface: 131.924
 
 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.