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IFLAB-ZINC01796127

 MMsINC code: MMs01986784
Type: Neutral
Formula: C13H14F3NO5S
SMILES:   S(=O)(CC(OCCCC)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C13H14F3NO5S/c1-2-3-6-22-12(18)8-23(21)11-5-4-9(13(14,15)16)7-10(11)17(19)20/h4-5,7H,2-3,6,8H2,1H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=73.5016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.317 g/mol  logS: -4.9742  SlogP: 3.376  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485884  Sterimol/B1: 2.88487  Sterimol/B2: 3.8448  Sterimol/B3: 5.02883
  Sterimol/B4: 5.11669  Sterimol/L: 18.7111 
 
 Surface and Volume Properties
  Accessible surface: 559.844  Positive charged surface: 271.061  Negative charged surface: 288.782  Volume: 275.375
  Hydrophobic surface: 294.626  Hydrophilic surface: 265.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.