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PUBCHEM-ZINC00013999

 MMsINC code: MMs02626558
Type: Neutral
Formula: C12H13F2N3OS
SMILES:   SC(C(O)(Cn1ncnc1)c1ccc(F)cc1F)C
InChI:   InChI=1/C12H13F2N3OS/c1-8(19)12(18,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-4,6-8,18-19H,5H2,1H3/t8-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=58.6301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.318 g/mol  logS: -3.34838  SlogP: 2.3403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.351721  Sterimol/B1: 3.0196  Sterimol/B2: 4.36107  Sterimol/B3: 4.85268
  Sterimol/B4: 5.3897  Sterimol/L: 11.0373 
 
 Surface and Volume Properties
  Accessible surface: 448.174  Positive charged surface: 260.236  Negative charged surface: 187.938  Volume: 243.375
  Hydrophobic surface: 309.387  Hydrophilic surface: 138.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.