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IBS-ZINC02214872

 MMsINC code: MMs01805246
Type: Neutral
Formula: C18H19FN4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2cc(F)c(cc2)C)n1CC
InChI:   InChI=1/C18H19FN4OS2/c1-3-23-16(10-14-5-4-8-25-14)21-22-18(23)26-11-17(24)20-13-7-6-12(2)15(19)9-13/h4-9H,3,10-11H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=63.0096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.72104  SlogP: 4.39499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402864  Sterimol/B1: 2.28982  Sterimol/B2: 3.46052  Sterimol/B3: 4.56327
  Sterimol/B4: 8.22934  Sterimol/L: 19.839 
 
 Surface and Volume Properties
  Accessible surface: 653.884  Positive charged surface: 357.734  Negative charged surface: 296.15  Volume: 351.875
  Hydrophobic surface: 510.531  Hydrophilic surface: 143.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.