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ENAMINE-ZINC05111092

 MMsINC code: MMs01587440
Type: Neutral
Formula: C15H11F3N2O5S
SMILES:   s1c(ccc1C)C(OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)=O
InChI:   InChI=1/C15H11F3N2O5S/c1-8-2-5-12(26-8)14(22)25-7-13(21)19-11-4-3-9(20(23)24)6-10(11)15(16,17)18/h2-6H,7H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=96.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.322 g/mol  logS: -5.72988  SlogP: 4.09052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146166  Sterimol/B1: 2.67205  Sterimol/B2: 3.29481  Sterimol/B3: 3.2949
  Sterimol/B4: 6.5269  Sterimol/L: 18.6718 
 
 Surface and Volume Properties
  Accessible surface: 584.202  Positive charged surface: 221.418  Negative charged surface: 362.785  Volume: 296.875
  Hydrophobic surface: 336.308  Hydrophilic surface: 247.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.