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NCID-ZINC01668613

 MMsINC code: MMs02304702
Type: Neutral
Formula: C14H14O4S
SMILES:   S(O)(=O)(=O)C(O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H14O4S/c15-14(19(16,17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-15H,(H,16,17,18)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=86.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.328 g/mol  logS: -2.76111  SlogP: 1.459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270272  Sterimol/B1: 3.53716  Sterimol/B2: 3.62974  Sterimol/B3: 4.01784
  Sterimol/B4: 6.26622  Sterimol/L: 11.5359 
 
 Surface and Volume Properties
  Accessible surface: 456.581  Positive charged surface: 233.993  Negative charged surface: 222.588  Volume: 243.875
  Hydrophobic surface: 321.626  Hydrophilic surface: 134.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02304703
NCID-ZINC01668613