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ENAMINE-ZINC03268477

 MMsINC code: MMs01341025
Type: Neutral
Formula: C13H9FO5S
SMILES:   S(Oc1ccccc1F)(=O)(=O)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H9FO5S/c14-11-6-1-2-7-12(11)19-20(17,18)10-5-3-4-9(8-10)13(15)16/h1-8H,(H,15,16)

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Potential Energy
Epot(MMFF94)=64.3967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.274 g/mol  logS: -3.74659  SlogP: 2.2916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117851  Sterimol/B1: 2.097  Sterimol/B2: 3.44804  Sterimol/B3: 4.85702
  Sterimol/B4: 6.91405  Sterimol/L: 11.9141 
 
 Surface and Volume Properties
  Accessible surface: 448.622  Positive charged surface: 197.338  Negative charged surface: 251.284  Volume: 233.875
  Hydrophobic surface: 288.661  Hydrophilic surface: 159.961
 
 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


MMs01341026
ENAMINE-ZINC03268477