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CHEMBLOCK-ZINC02028631

 MMsINC code: MMs00529265
Type: Neutral
Formula: C15H14O5S
SMILES:   S(Oc1cc(ccc1OC)C=O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H14O5S/c1-11-3-6-13(7-4-11)21(17,18)20-15-9-12(10-16)5-8-14(15)19-2/h3-10H,1-2H3

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Potential Energy
Epot(MMFF94)=85.5249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.338 g/mol  logS: -4.01262  SlogP: 2.58382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11251  Sterimol/B1: 2.73624  Sterimol/B2: 3.15819  Sterimol/B3: 4.28927
  Sterimol/B4: 6.48491  Sterimol/L: 14.1752 
 
 Surface and Volume Properties
  Accessible surface: 480.707  Positive charged surface: 278.226  Negative charged surface: 202.481  Volume: 268.375
  Hydrophobic surface: 345.229  Hydrophilic surface: 135.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.