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PUBCHEM-ZINC01490463

 MMsINC code: MMs02812239
Type: Neutral
Formula: C13H13F4N3O3S
SMILES:   S(=O)(=O)(C(F)(F)C(O)(Cn1ncnc1)c1ccc(F)cc1F)CC
InChI:   InChI=1/C13H13F4N3O3S/c1-2-24(22,23)13(16,17)12(21,6-20-8-18-7-19-20)10-4-3-9(14)5-11(10)15/h3-5,7-8,21H,2,6H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=85.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.323 g/mol  logS: -3.23039  SlogP: 2.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240864  Sterimol/B1: 2.39619  Sterimol/B2: 3.70819  Sterimol/B3: 3.79821
  Sterimol/B4: 8.74314  Sterimol/L: 13.307 
 
 Surface and Volume Properties
  Accessible surface: 506.637  Positive charged surface: 295.984  Negative charged surface: 210.653  Volume: 278.375
  Hydrophobic surface: 344.96  Hydrophilic surface: 161.677
 
 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.