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NCID-ZINC05369058

 MMsINC code: MMs02455246
Type: Neutral
Formula: C12H9F6O3PS2
SMILES:   S1P2(SC(C(F)(F)F)=C1C(F)(F)F)(Oc1c(O2)cccc1)OCC
InChI:   InChI=1/C12H9F6O3PS2/c1-2-19-22(20-7-5-3-4-6-8(7)21-22)23-9(11(13,14)15)10(24-22)12(16,17)18/h3-6H,2H2,1H3

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Potential Energy
Epot(MMFF94)=280.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.295 g/mol  logS: -6.99987  SlogP: 7.2786  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121531  Sterimol/B1: 2.26777  Sterimol/B2: 3.77466  Sterimol/B3: 4.43589
  Sterimol/B4: 10.2163  Sterimol/L: 13.1636 
 
 Surface and Volume Properties
  Accessible surface: 527.913  Positive charged surface: 203.032  Negative charged surface: 324.88  Volume: 279.875
  Hydrophobic surface: 269.277  Hydrophilic surface: 258.636
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.