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PUBCHEM-ZINC01847279

 MMsINC code: MMs02824524
Type: Neutral
Formula: C18H24O6S2
SMILES:   S(O)(=O)(=O)c1cc2c(cc1C(C)(C)C)cc(S(O)(=O)=O)cc2C(C)(C)C
InChI:   InChI=1/C18H24O6S2/c1-17(2,3)14-9-12(25(19,20)21)7-11-8-15(18(4,5)6)16(10-13(11)14)26(22,23)24/h7-10H,1-6H3,(H,19,20,21)(H,22,23,24)

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Potential Energy
Epot(MMFF94)=191.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.516 g/mol  logS: -7.08861  SlogP: 2.7968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939799  Sterimol/B1: 3.17602  Sterimol/B2: 4.00046  Sterimol/B3: 4.05622
  Sterimol/B4: 7.75576  Sterimol/L: 13.3359 
 
 Surface and Volume Properties
  Accessible surface: 573.904  Positive charged surface: 300.149  Negative charged surface: 264.878  Volume: 335.875
  Hydrophobic surface: 281.047  Hydrophilic surface: 292.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02824525
PUBCHEM-ZINC01847279