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APOLLO-ZINC00166218

 MMsINC code: MMs00048036
Type: Neutral
Formula: C12H12F3NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C12H12F3NO4S/c13-12(14,15)8-3-1-4-9(7-8)21(19,20)16-6-2-5-10(16)11(17)18/h1,3-4,7,10H,2,5-6H2,(H,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=53.2581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.291 g/mol  logS: -2.90321  SlogP: 2.2546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170183  Sterimol/B1: 2.45833  Sterimol/B2: 3.84119  Sterimol/B3: 4.18946
  Sterimol/B4: 6.45173  Sterimol/L: 12.1036 
 
 Surface and Volume Properties
  Accessible surface: 474.695  Positive charged surface: 215.472  Negative charged surface: 259.222  Volume: 246.25
  Hydrophobic surface: 244.829  Hydrophilic surface: 229.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00048037
APOLLO-ZINC00166218