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PUBCHEM-ZINC05845704

 MMsINC code: MMs03413454
Type: Neutral
Formula: C14H10O6S2
SMILES:   S(O)(=O)(=O)c1c2c(cc3c(c2)c(S(O)(=O)=O)ccc3)ccc1
InChI:   InChI=1/C14H10O6S2/c15-21(16,17)13-5-1-3-9-7-10-4-2-6-14(22(18,19)20)12(10)8-11(9)13/h1-8H,(H,15,16,17)(H,18,19,20)

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Potential Energy
Epot(MMFF94)=60.3625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.36 g/mol  logS: -5.24078  SlogP: 1.355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267743  Sterimol/B1: 3.13853  Sterimol/B2: 3.30239  Sterimol/B3: 3.32637
  Sterimol/B4: 6.55186  Sterimol/L: 12.0481 
 
 Surface and Volume Properties
  Accessible surface: 479.078  Positive charged surface: 187.888  Negative charged surface: 269.047  Volume: 258.125
  Hydrophobic surface: 274.157  Hydrophilic surface: 204.921
 
 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


MMs03413455
PUBCHEM-ZINC05845704