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PUBCHEM-ZINC06485187

 MMsINC code: MMs03761330
Type: Neutral
Formula: C12H13F2N3O3S
SMILES:   S(=O)(=O)(CC(O)(Cn1ncnc1)c1ccc(F)cc1F)C
InChI:   InChI=1/C12H13F2N3O3S/c1-21(19,20)6-12(18,5-17-8-15-7-16-17)10-3-2-9(13)4-11(10)14/h2-4,7-8,18H,5-6H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=56.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.316 g/mol  logS: -2.14388  SlogP: 1.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235946  Sterimol/B1: 2.3901  Sterimol/B2: 3.55482  Sterimol/B3: 3.98204
  Sterimol/B4: 7.71928  Sterimol/L: 13.4778 
 
 Surface and Volume Properties
  Accessible surface: 476.414  Positive charged surface: 277.511  Negative charged surface: 198.902  Volume: 253.875
  Hydrophobic surface: 346.136  Hydrophilic surface: 130.278
 
 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.