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ASINEX-ZINC02027093

 MMsINC code: MMs00260860
Type: Neutral
Formula: C21H28O3S
SMILES:   S(Oc1ccccc1)(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C21H28O3S/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)25(22,23)24-18-10-8-7-9-11-18/h7-16H,1-6H3

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Potential Energy
Epot(MMFF94)=145.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.518 g/mol  logS: -7.36839  SlogP: 5.8245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299461  Sterimol/B1: 2.49719  Sterimol/B2: 4.03059  Sterimol/B3: 6.77564
  Sterimol/B4: 7.7206  Sterimol/L: 14.7818 
 
 Surface and Volume Properties
  Accessible surface: 598.221  Positive charged surface: 369.376  Negative charged surface: 228.846  Volume: 360.125
  Hydrophobic surface: 441.951  Hydrophilic surface: 156.27
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.