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PUBCHEM-ZINC03746164

 MMsINC code: MMs03068262
Type: Neutral
Formula: C21H23NO2S
SMILES:   S(C)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(O)=O
InChI:   InChI=1/C21H23NO2S/c1-21(2,3)14-7-10-18-16(11-14)17(12-19(23)24)20(22-18)13-5-8-15(25-4)9-6-13/h5-11,22H,12H2,1-4H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=84.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.486 g/mol  logS: -7.14181  SlogP: 5.48137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635755  Sterimol/B1: 3.6419  Sterimol/B2: 4.16578  Sterimol/B3: 4.24403
  Sterimol/B4: 6.11034  Sterimol/L: 18.4723 
 
 Surface and Volume Properties
  Accessible surface: 627.964  Positive charged surface: 360.034  Negative charged surface: 264.094  Volume: 348.5
  Hydrophobic surface: 422.396  Hydrophilic surface: 205.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068263
PUBCHEM-ZINC03746164