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PUBCHEM-ZINC00307686

 MMsINC code: MMs02652297
Type: Neutral
Formula: C17H21NO3S
SMILES:   S(=O)(=O)(Nc1cc(C(C)(C)C)c(O)cc1)c1ccc(cc1)C
InChI:   InChI=1/C17H21NO3S/c1-12-5-8-14(9-6-12)22(20,21)18-13-7-10-16(19)15(11-13)17(2,3)4/h5-11,18-19H,1-4H3

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Potential Energy
Epot(MMFF94)=71.3086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.86482  SlogP: 3.79892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200796  Sterimol/B1: 2.1011  Sterimol/B2: 3.64937  Sterimol/B3: 4.61926
  Sterimol/B4: 7.80233  Sterimol/L: 13.7226 
 
 Surface and Volume Properties
  Accessible surface: 544.941  Positive charged surface: 319.085  Negative charged surface: 225.856  Volume: 304.5
  Hydrophobic surface: 385.812  Hydrophilic surface: 159.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.