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IFLAB-ZINC04519635

 MMsINC code: MMs02058744
Type: Neutral
Formula: C17H19FN2O5S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccc(F)cc1)CNC(=O)C(=O)NCCOC
InChI:   InChI=1/C17H19FN2O5S2/c1-25-9-8-19-16(21)17(22)20-11-15(14-3-2-10-26-14)27(23,24)13-6-4-12(18)5-7-13/h2-7,10,15H,8-9,11H2,1H3,(H,19,21)(H,20,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=80.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.478 g/mol  logS: -3.8829  SlogP: 1.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351792  Sterimol/B1: 3.24653  Sterimol/B2: 4.39109  Sterimol/B3: 4.76774
  Sterimol/B4: 5.83211  Sterimol/L: 19.6338 
 
 Surface and Volume Properties
  Accessible surface: 652.713  Positive charged surface: 390.247  Negative charged surface: 262.466  Volume: 350.75
  Hydrophobic surface: 509.151  Hydrophilic surface: 143.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.