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PUBCHEM-ZINC05761577

 MMsINC code: MMs03374872
Type: Neutral
Formula: C16H20O6S2
SMILES:   S(O)(=O)(=O)c1c2c(c(cc1)C(C)C)c(ccc2S(O)(=O)=O)C(C)C
InChI:   InChI=1/C16H20O6S2/c1-9(2)11-5-7-13(23(17,18)19)16-14(24(20,21)22)8-6-12(10(3)4)15(11)16/h5-10H,1-4H3,(H,17,18,19)(H,20,21,22)

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Potential Energy
Epot(MMFF94)=735.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.462 g/mol  logS: -6.37162  SlogP: 2.4486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989061  Sterimol/B1: 2.10629  Sterimol/B2: 3.31732  Sterimol/B3: 3.92705
  Sterimol/B4: 7.64217  Sterimol/L: 12.0023 
 
 Surface and Volume Properties
  Accessible surface: 514.446  Positive charged surface: 274.821  Negative charged surface: 229.031  Volume: 295.875
  Hydrophobic surface: 282.499  Hydrophilic surface: 231.947
 
 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


MMs03374873
PUBCHEM-ZINC05761577