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PUBCHEM-ZINC04214320

 MMsINC code: MMs03101942
Type: Neutral
Formula: C18H24O3S
SMILES:   S(O)(=O)(=O)c1c2c(cc(cc2)C(C)(C)C)ccc1C(C)(C)C
InChI:   InChI=1/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=191.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.453 g/mol  logS: -7.03854  SlogP: 4.1158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687816  Sterimol/B1: 3.27516  Sterimol/B2: 3.60656  Sterimol/B3: 3.64121
  Sterimol/B4: 5.844  Sterimol/L: 14.3607 
 
 Surface and Volume Properties
  Accessible surface: 519.129  Positive charged surface: 295.049  Negative charged surface: 212.715  Volume: 305.125
  Hydrophobic surface: 346.078  Hydrophilic surface: 173.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03101943
PUBCHEM-ZINC04214320