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NCID-ZINC01686447

 MMsINC code: MMs02319340
Type: Neutral
Formula: C21H20O3S
SMILES:   S(OCC(c1ccccc1)c1ccccc1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H20O3S/c1-17-12-14-20(15-13-17)25(22,23)24-16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3

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Potential Energy
Epot(MMFF94)=93.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.454 g/mol  logS: -5.72588  SlogP: 4.53242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242814  Sterimol/B1: 2.43541  Sterimol/B2: 3.47905  Sterimol/B3: 7.11372
  Sterimol/B4: 7.28006  Sterimol/L: 15.2646 
 
 Surface and Volume Properties
  Accessible surface: 590.915  Positive charged surface: 315.559  Negative charged surface: 275.356  Volume: 338.375
  Hydrophobic surface: 521.47  Hydrophilic surface: 69.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.