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PUBCHEM-ZINC05825351

 MMsINC code: MMs03402517
Type: Neutral
Formula: C19H21NO3S
SMILES:   s1ccc(NC(=O)\C=C/c2ccc(cc2)C(C)(C)C)c1C(OC)=O
InChI:   InChI=1/C19H21NO3S/c1-19(2,3)14-8-5-13(6-9-14)7-10-16(21)20-15-11-12-24-17(15)18(22)23-4/h5-12H,1-4H3,(H,20,21)/b10-7-

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Potential Energy
Epot(MMFF94)=112.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -6.06867  SlogP: 4.4841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480945  Sterimol/B1: 2.15617  Sterimol/B2: 3.81561  Sterimol/B3: 4.83317
  Sterimol/B4: 6.88806  Sterimol/L: 18.0483 
 
 Surface and Volume Properties
  Accessible surface: 603.225  Positive charged surface: 368.765  Negative charged surface: 234.461  Volume: 332.25
  Hydrophobic surface: 496.171  Hydrophilic surface: 107.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.