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PUBCHEM-ZINC03070053

MMsINC code: MMs02989151

Type: Neutral
Formula: C12H8O7S2
SMILES:   S(O)(=O)(=O)c1cc2c3cc(S(O)(=O)=O)ccc3oc2cc1
InChI:   InChI=1/C12H8O7S2/c13-20(14,15)7-1-3-11-9(5-7)10-6-8(21(16,17)18)2-4-12(10)19-11/h1-6H,(H,13,14,15)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=30.2333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.321 g/mol  logS: -4.77703  SlogP: 0.948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257961  Sterimol/B1: 2.75589  Sterimol/B2: 2.91044  Sterimol/B3: 3.50868
  Sterimol/B4: 5.48472  Sterimol/L: 14.5092 
 
 Surface and Volume Properties
  Accessible surface: 482.893  Positive charged surface: 183.526  Negative charged surface: 287.093  Volume: 237.625
  Hydrophobic surface: 229.793  Hydrophilic surface: 253.1
 
 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


MMs02989152
PUBCHEM-ZINC03070053