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ENAMINE-ZINC03495514

 MMsINC code: MMs01473697
Type: Neutral
Formula: C17H13FN4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1cc(F)c(cc1)C)cccc2
InChI:   InChI=1/C17H13FN4OS2/c1-10-6-7-11(8-12(10)18)19-15(23)9-24-16-20-21-17-22(16)13-4-2-3-5-14(13)25-17/h2-8H,9H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=89.0359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.448 g/mol  logS: -6.98206  SlogP: 3.91022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110592  Sterimol/B1: 2.70134  Sterimol/B2: 2.70618  Sterimol/B3: 3.36162
  Sterimol/B4: 6.6506  Sterimol/L: 18.9789 
 
 Surface and Volume Properties
  Accessible surface: 602.931  Positive charged surface: 289.531  Negative charged surface: 313.4  Volume: 319.875
  Hydrophobic surface: 465.712  Hydrophilic surface: 137.219
 
 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.