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CHEMBLOCK-ZINC03668721

 MMsINC code: MMs00539899
Type: Neutral
Formula: C17H20O2S2
SMILES:   S(C(Sc1cc(ccc1O)C)(C)C)c1cc(ccc1O)C
InChI:   InChI=1/C17H20O2S2/c1-11-5-7-13(18)15(9-11)20-17(3,4)21-16-10-12(2)6-8-14(16)19/h5-10,18-19H,1-4H3

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Potential Energy
Epot(MMFF94)=154.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.477 g/mol  logS: -6.15634  SlogP: 5.33514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354031  Sterimol/B1: 3.66673  Sterimol/B2: 4.15639  Sterimol/B3: 5.43178
  Sterimol/B4: 6.45407  Sterimol/L: 12.9946 
 
 Surface and Volume Properties
  Accessible surface: 539.674  Positive charged surface: 323.699  Negative charged surface: 215.975  Volume: 305.625
  Hydrophobic surface: 394.691  Hydrophilic surface: 144.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.