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ASINEX-ZINC04195563

 MMsINC code: MMs00317263
Type: Neutral
Formula: C17H15F3N4O3S
SMILES:   S(CCCC(=O)Nc1noc(c1)C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C17H15F3N4O3S/c1-10-8-14(24-27-10)23-15(25)5-3-7-28-16-21-11(12-4-2-6-26-12)9-13(22-16)17(18,19)20/h2,4,6,8-9H,3,5,7H2,1H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=57.6519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.392 g/mol  logS: -6.4341  SlogP: 4.87432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00651613  Sterimol/B1: 2.51197  Sterimol/B2: 2.8155  Sterimol/B3: 3.40575
  Sterimol/B4: 7.02213  Sterimol/L: 22.2486 
 
 Surface and Volume Properties
  Accessible surface: 671.999  Positive charged surface: 313.662  Negative charged surface: 358.338  Volume: 335.125
  Hydrophobic surface: 410.291  Hydrophilic surface: 261.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.