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CHEMBLOCK-ZINC02839262

 MMsINC code: MMs00533791
Type: Neutral
Formula: C16H18O2S2
SMILES:   s1c(ccc1C=O)CCCCCCc1sc(cc1)C=O
InChI:   InChI=1/C16H18O2S2/c17-11-15-9-7-13(19-15)5-3-1-2-4-6-14-8-10-16(12-18)20-14/h7-12H,1-6H2

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Potential Energy
Epot(MMFF94)=35.5809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -4.61466  SlogP: 4.78014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0324655  Sterimol/B1: 2.47931  Sterimol/B2: 2.89212  Sterimol/B3: 3.73669
  Sterimol/B4: 5.02252  Sterimol/L: 20.2258 
 
 Surface and Volume Properties
  Accessible surface: 578.228  Positive charged surface: 341.409  Negative charged surface: 236.819  Volume: 293.875
  Hydrophobic surface: 451.549  Hydrophilic surface: 126.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.