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ASINEX-ZINC06678430

 MMsINC code: MMs00442622
Type: Neutral
Formula: C14H13F2N3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1cc(F)ccc1F)C
InChI:   InChI=1/C14H13F2N3OS/c1-6-11-12(9-5-8(15)3-4-10(9)16)21-7(2)14(20)17-13(11)19-18-6/h3-5,7,12H,1-2H3,(H2,17,18,19,20)/t7-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.34 g/mol  logS: -4.44701  SlogP: 3.25502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168878  Sterimol/B1: 2.56865  Sterimol/B2: 3.36683  Sterimol/B3: 5.16293
  Sterimol/B4: 6.07937  Sterimol/L: 12.8863 
 
 Surface and Volume Properties
  Accessible surface: 458.592  Positive charged surface: 226.366  Negative charged surface: 232.226  Volume: 254.625
  Hydrophobic surface: 296.284  Hydrophilic surface: 162.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.