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ENAMINE-ZINC03268102

 MMsINC code: MMs01340744
Type: Neutral
Formula: C12H12F3NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1ccccc1C(F)(F)F
InChI:   InChI=1/C12H12F3NO4S/c13-12(14,15)8-4-1-2-6-10(8)21(19,20)16-7-3-5-9(16)11(17)18/h1-2,4,6,9H,3,5,7H2,(H,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=50.5458 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: 0.135422  Sterimol/B1: 2.58413  Sterimol/B2: 3.08576  Sterimol/B3: 4.80309
  Sterimol/B4: 5.89497  Sterimol/L: 11.8872 
 
 Surface and Volume Properties
  Accessible surface: 455.162  Positive charged surface: 220.017  Negative charged surface: 235.146  Volume: 247.25
  Hydrophobic surface: 257.489  Hydrophilic surface: 197.673
 
 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


MMs01340745
ENAMINE-ZINC03268102