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MAYBRIDGE-ZINC01035815

 MMsINC code: MMs02151453
Type: Neutral
Formula: C18H11F3N4OS
SMILES:   s1cc(nc1-c1cnccc1C(F)(F)F)-c1ccc(cc1)-c1nc(on1)C
InChI:   InChI=1/C18H11F3N4OS/c1-10-23-16(25-26-10)12-4-2-11(3-5-12)15-9-27-17(24-15)13-8-22-7-6-14(13)18(19,20)21/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=127.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.373 g/mol  logS: -7.09308  SlogP: 5.56082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433612  Sterimol/B1: 2.63225  Sterimol/B2: 2.6442  Sterimol/B3: 4.46015
  Sterimol/B4: 4.53253  Sterimol/L: 19.4726 
 
 Surface and Volume Properties
  Accessible surface: 585.663  Positive charged surface: 288.355  Negative charged surface: 297.308  Volume: 317.5
  Hydrophobic surface: 420.579  Hydrophilic surface: 165.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.