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CHEMDIV-ZINC06918018

 MMsINC code: MMs01062140
Type: Neutral
Formula: C18H14O6S
SMILES:   S(=O)(=O)(CC(=O)C1=Cc2c(OC1=O)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C18H14O6S/c1-23-13-6-8-14(9-7-13)25(21,22)11-16(19)15-10-12-4-2-3-5-17(12)24-18(15)20/h2-10H,11H2,1H3

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Potential Energy
Epot(MMFF94)=78.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.37 g/mol  logS: -5.09735  SlogP: 2.0406  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.036461  Sterimol/B1: 2.9591  Sterimol/B2: 3.10671  Sterimol/B3: 4.41219
  Sterimol/B4: 6.32581  Sterimol/L: 19.1511 
 
 Surface and Volume Properties
  Accessible surface: 582.426  Positive charged surface: 314.283  Negative charged surface: 268.143  Volume: 304.375
  Hydrophobic surface: 436.38  Hydrophilic surface: 146.046
 
 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.