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NCID-ZINC01646852

 MMsINC code: MMs02287500
Type: Neutral
Formula: C12H10O6S4
SMILES:   S(O)(=O)(=O)c1ccc(SSc2ccc(S(O)(=O)=O)cc2)cc1
InChI:   InChI=1/C12H10O6S4/c13-21(14,15)11-5-1-9(2-6-11)19-20-10-3-7-12(8-4-10)22(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=36.3758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.47 g/mol  logS: -5.43408  SlogP: 1.848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115837  Sterimol/B1: 2.46936  Sterimol/B2: 3.75314  Sterimol/B3: 5.11193
  Sterimol/B4: 6.33124  Sterimol/L: 15.5086 
 
 Surface and Volume Properties
  Accessible surface: 544.569  Positive charged surface: 184.14  Negative charged surface: 360.429  Volume: 280.75
  Hydrophobic surface: 304.161  Hydrophilic surface: 240.408
 
 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


MMs02287501
NCID-ZINC01646852