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ASINEX-ZINC00918727

 MMsINC code: MMs00220067
Type: Neutral
Formula: C19H18F3N5O4S
SMILES:   S(=O)(=O)(NC)c1ccc(NC(=O)c2nn3c(NC(CC3C(F)(F)F)c3occc3)c2)cc
1
InChI:   InChI=1/C19H18F3N5O4S/c1-23-32(29,30)12-6-4-11(5-7-12)24-18(28)14-10-17-25-13(15-3-2-8-31-15)9-16(19(20,21)22)27(17)26-14/h2-8,10,13,16,23,25H,9H2,1H3,(H,24,28)/t13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=63.8791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.444 g/mol  logS: -4.73661  SlogP: 3.9077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281804  Sterimol/B1: 2.49271  Sterimol/B2: 4.24936  Sterimol/B3: 4.30311
  Sterimol/B4: 5.44615  Sterimol/L: 21.4999 
 
 Surface and Volume Properties
  Accessible surface: 701.284  Positive charged surface: 357.397  Negative charged surface: 343.888  Volume: 377.25
  Hydrophobic surface: 430.859  Hydrophilic surface: 270.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.