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ENAMINE-ZINC02659924

 MMsINC code: MMs01281502
Type: Neutral
Formula: C20H16F3N3O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)NNC(=O)c1oc(cc1
)C
InChI:   InChI=1/C20H16F3N3O5S/c1-12-8-9-17(31-12)19(28)25-24-18(27)13-4-2-7-16(10-13)32(29,30)26-15-6-3-5-14(11-15)20(21,22)23/h2-11,26H,1H3,(H,24,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=91.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.424 g/mol  logS: -6.36675  SlogP: 3.79392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916864  Sterimol/B1: 3.44047  Sterimol/B2: 3.8085  Sterimol/B3: 5.90147
  Sterimol/B4: 7.89357  Sterimol/L: 17.3478 
 
 Surface and Volume Properties
  Accessible surface: 697.512  Positive charged surface: 302.637  Negative charged surface: 394.875  Volume: 376.375
  Hydrophobic surface: 406.657  Hydrophilic surface: 290.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.