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NCID-ZINC01631813

 MMsINC code: MMs02276628
Type: Neutral
Formula: C17H18O4S2
SMILES:   S(=O)(=O)(C(S(=O)(=O)c1ccccc1)C\C=C\C)c1ccccc1
InChI:   InChI=1/C17H18O4S2/c1-2-3-14-17(22(18,19)15-10-6-4-7-11-15)23(20,21)16-12-8-5-9-13-16/h2-13,17H,14H2,1H3/b3-2+

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Potential Energy
Epot(MMFF94)=38.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.459 g/mol  logS: -4.36333  SlogP: 3.2265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192127  Sterimol/B1: 2.23296  Sterimol/B2: 3.21987  Sterimol/B3: 4.99472
  Sterimol/B4: 9.62916  Sterimol/L: 13.1363 
 
 Surface and Volume Properties
  Accessible surface: 565.843  Positive charged surface: 286.896  Negative charged surface: 278.947  Volume: 314
  Hydrophobic surface: 464.869  Hydrophilic surface: 100.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.