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ENAMINE-ZINC03446419

 MMsINC code: MMs01447727
Type: Neutral
Formula: C18H14F3N3O2S
SMILES:   s1c2c(nc1CCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)cccc2
InChI:   InChI=1/C18H14F3N3O2S/c19-10-5-6-12(18(21)17(10)20)23-15(26)9-22-14(25)7-8-16-24-11-3-1-2-4-13(11)27-16/h1-6H,7-9H2,(H,22,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=72.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.389 g/mol  logS: -4.8727  SlogP: 3.40107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304413  Sterimol/B1: 2.91826  Sterimol/B2: 3.31614  Sterimol/B3: 5.07267
  Sterimol/B4: 5.64023  Sterimol/L: 20.9898 
 
 Surface and Volume Properties
  Accessible surface: 638.606  Positive charged surface: 335.006  Negative charged surface: 303.601  Volume: 326.25
  Hydrophobic surface: 524.43  Hydrophilic surface: 114.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.