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CHEMDIV-ZINC03833365

 MMsINC code: MMs00916844
Type: Neutral
Formula: C17H21NO2S
SMILES:   S(=O)(=O)(Nc1cc(cc(c1)C)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H21NO2S/c1-11-6-12(2)10-16(9-11)18-21(19,20)17-14(4)7-13(3)8-15(17)5/h6-10,18H,1-5H3

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Potential Energy
Epot(MMFF94)=81.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -4.78942  SlogP: 4.0295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179704  Sterimol/B1: 2.27618  Sterimol/B2: 3.0925  Sterimol/B3: 5.24352
  Sterimol/B4: 7.94792  Sterimol/L: 14.3053 
 
 Surface and Volume Properties
  Accessible surface: 519.58  Positive charged surface: 304.69  Negative charged surface: 214.89  Volume: 296.875
  Hydrophobic surface: 452.934  Hydrophilic surface: 66.646
 
 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.