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ENAMINE-ZINC02451281

 MMsINC code: MMs01251109
Type: Neutral
Formula: C13H16F3NO4S
SMILES:   S(=O)(=O)(NCC(CCC(O)=O)C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C13H16F3NO4S/c1-9-2-5-11(6-3-9)22(20,21)17-8-10(13(14,15)16)4-7-12(18)19/h2-3,5-6,10,17H,4,7-8H2,1H3,(H,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=15.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.334 g/mol  logS: -2.93563  SlogP: 2.73652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921073  Sterimol/B1: 3.20282  Sterimol/B2: 3.68756  Sterimol/B3: 4.42596
  Sterimol/B4: 7.26164  Sterimol/L: 13.6677 
 
 Surface and Volume Properties
  Accessible surface: 533.159  Positive charged surface: 254.587  Negative charged surface: 278.572  Volume: 274
  Hydrophobic surface: 275.137  Hydrophilic surface: 258.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01251110
ENAMINE-ZINC02451281