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NCID-ZINC00057104

 MMsINC code: MMs02213309
Type: Neutral
Formula: C14H14O4S
SMILES:   S(=O)(=O)(c1cc(C)c(O)cc1)c1cc(C)c(O)cc1
InChI:   InChI=1/C14H14O4S/c1-9-7-11(3-5-13(9)15)19(17,18)12-4-6-14(16)10(2)8-12/h3-8,15-16H,1-2H3

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Potential Energy
Epot(MMFF94)=59.1542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.328 g/mol  logS: -2.94647  SlogP: 2.54744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108664  Sterimol/B1: 2.2371  Sterimol/B2: 3.14798  Sterimol/B3: 4.79553
  Sterimol/B4: 6.37156  Sterimol/L: 13.7691 
 
 Surface and Volume Properties
  Accessible surface: 488.31  Positive charged surface: 263.912  Negative charged surface: 224.398  Volume: 249.75
  Hydrophobic surface: 343.114  Hydrophilic surface: 145.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.