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IFLAB-ZINC04303315

 MMsINC code: MMs02037148
Type: Neutral
Formula: C13H14F3NO5S
SMILES:   S(=O)(CC(OC(CC)C)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C13H14F3NO5S/c1-3-8(2)22-12(18)7-23(21)11-5-4-9(13(14,15)16)6-10(11)17(19)20/h4-6,8H,3,7H2,1-2H3/t8-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=77.0229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.317 g/mol  logS: -4.78619  SlogP: 3.3744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500582  Sterimol/B1: 2.99248  Sterimol/B2: 3.07572  Sterimol/B3: 4.02291
  Sterimol/B4: 5.96528  Sterimol/L: 16.1816 
 
 Surface and Volume Properties
  Accessible surface: 551.065  Positive charged surface: 248.141  Negative charged surface: 302.924  Volume: 277.125
  Hydrophobic surface: 277.805  Hydrophilic surface: 273.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.