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IFLAB-ZINC04853876

 MMsINC code: MMs02066442
Type: Neutral
Formula: C19H16FN3O4S
SMILES:   S(=O)(=O)(N1CCn2c(ccc2)C1c1ccccc1F)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H16FN3O4S/c20-15-7-2-1-6-14(15)19-17-9-5-11-21(17)12-13-22(19)28(26,27)18-10-4-3-8-16(18)23(24)25/h1-11,19H,12-13H2/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=101.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.418 g/mol  logS: -4.55844  SlogP: 3.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374775  Sterimol/B1: 2.49519  Sterimol/B2: 4.37004  Sterimol/B3: 6.32807
  Sterimol/B4: 6.40769  Sterimol/L: 12.8159 
 
 Surface and Volume Properties
  Accessible surface: 538.173  Positive charged surface: 268.397  Negative charged surface: 269.776  Volume: 331.125
  Hydrophobic surface: 420.455  Hydrophilic surface: 117.718
 
 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.