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APOLLO-ZINC04100512

 MMsINC code: MMs00056784
Type: Neutral
Formula: C13H5F5O5S
SMILES:   S(Oc1c(F)c(F)c(F)c(F)c1F)(=O)(=O)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H5F5O5S/c14-7-8(15)10(17)12(11(18)9(7)16)23-24(21,22)6-3-1-2-5(4-6)13(19)20/h1-4H,(H,19,20)

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Potential Energy
Epot(MMFF94)=65.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.234 g/mol  logS: -4.92651  SlogP: 2.848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846466  Sterimol/B1: 2.1036  Sterimol/B2: 2.9341  Sterimol/B3: 4.40244
  Sterimol/B4: 6.47353  Sterimol/L: 14.4505 
 
 Surface and Volume Properties
  Accessible surface: 470.591  Positive charged surface: 165.303  Negative charged surface: 305.288  Volume: 243.25
  Hydrophobic surface: 307.055  Hydrophilic surface: 163.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00056785
APOLLO-ZINC04100512