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NCID-ZINC04721298

 MMsINC code: MMs02397034
Type: Neutral
Formula: C22H28O6S2
SMILES:   S(Cc1ccccc1)C(SCc1ccccc1)C(O)C(OC(=O)C)C(O)C(O)CO
InChI:   InChI=1/C22H28O6S2/c1-15(24)28-21(19(26)18(25)12-23)20(27)22(29-13-16-8-4-2-5-9-16)30-14-17-10-6-3-7-11-17/h2-11,18-23,25-27H,12-14H2,1H3/t18-,19+,20+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=129.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.592 g/mol  logS: -4.5962  SlogP: 2.7188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173519  Sterimol/B1: 2.51328  Sterimol/B2: 2.82465  Sterimol/B3: 7.30377
  Sterimol/B4: 11.6033  Sterimol/L: 17.5119 
 
 Surface and Volume Properties
  Accessible surface: 727.914  Positive charged surface: 414.886  Negative charged surface: 313.028  Volume: 420.875
  Hydrophobic surface: 531.301  Hydrophilic surface: 196.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.