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CHEMDIV-ZINC06720836

 MMsINC code: MMs01000356
Type: Neutral
Formula: C21H18O4S
SMILES:   S(=O)(=O)(C1c2cc(OC)ccc2Oc2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C21H18O4S/c1-14-7-10-16(11-8-14)26(22,23)21-17-5-3-4-6-19(17)25-20-12-9-15(24-2)13-18(20)21/h3-13,21H,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=106.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.437 g/mol  logS: -6.13462  SlogP: 4.76812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468767  Sterimol/B1: 2.96667  Sterimol/B2: 3.22306  Sterimol/B3: 4.23538
  Sterimol/B4: 7.54529  Sterimol/L: 16.4928 
 
 Surface and Volume Properties
  Accessible surface: 580.24  Positive charged surface: 342.244  Negative charged surface: 237.996  Volume: 333.875
  Hydrophobic surface: 521.444  Hydrophilic surface: 58.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.