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IBS-ZINC01282684

 MMsINC code: MMs01765958
Type: Neutral
Formula: C16H13F3N4OS
SMILES:   S(Cc1cc(Oc2ccccc2)ccc1)c1nnc(n1N)C(F)(F)F
InChI:   InChI=1/C16H13F3N4OS/c17-16(18,19)14-21-22-15(23(14)20)25-10-11-5-4-8-13(9-11)24-12-6-2-1-3-7-12/h1-9H,10,20H2

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Potential Energy
Epot(MMFF94)=75.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.367 g/mol  logS: -6.02543  SlogP: 4.6732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634118  Sterimol/B1: 2.16204  Sterimol/B2: 3.20684  Sterimol/B3: 4.68489
  Sterimol/B4: 7.38777  Sterimol/L: 17.7208 
 
 Surface and Volume Properties
  Accessible surface: 593.782  Positive charged surface: 271.619  Negative charged surface: 322.163  Volume: 303.25
  Hydrophobic surface: 354.775  Hydrophilic surface: 239.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.