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PUBCHEM-ZINC00600696

 MMsINC code: MMs02711472
Type: Neutral
Formula: C15H18F3N3O3S
SMILES:   S(=O)(=O)(C(C(O)(Cn1ncnc1)c1ccc(cc1)C(F)(F)F)(C)C)C
InChI:   InChI=1/C15H18F3N3O3S/c1-13(2,25(3,23)24)14(22,8-21-10-19-9-20-21)11-4-6-12(7-5-11)15(16,17)18/h4-7,9-10,22H,8H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=143.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.387 g/mol  logS: -3.26489  SlogP: 2.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190194  Sterimol/B1: 3.80598  Sterimol/B2: 4.02364  Sterimol/B3: 4.87073
  Sterimol/B4: 6.70712  Sterimol/L: 14.1899 
 
 Surface and Volume Properties
  Accessible surface: 524.584  Positive charged surface: 274.62  Negative charged surface: 249.964  Volume: 305.25
  Hydrophobic surface: 280.048  Hydrophilic surface: 244.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.