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ASINEX-ZINC00883005

 MMsINC code: MMs00206796
Type: Neutral
Formula: C18H19FN6OS2
SMILES:   S(CC(=O)Nc1ccc(F)cc1)c1nnc(n1C)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C18H19FN6OS2/c1-11-8-12(2)21-17(20-11)27-9-15-23-24-18(25(15)3)28-10-16(26)22-14-6-4-13(19)5-7-14/h4-8H,9-10H2,1-3H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=55.0261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -6.54444  SlogP: 4.00974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285763  Sterimol/B1: 2.21314  Sterimol/B2: 3.47224  Sterimol/B3: 4.02709
  Sterimol/B4: 7.10101  Sterimol/L: 23.4408 
 
 Surface and Volume Properties
  Accessible surface: 708.272  Positive charged surface: 419.119  Negative charged surface: 289.152  Volume: 371.625
  Hydrophobic surface: 526.502  Hydrophilic surface: 181.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.