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IFLAB-ZINC04341582

 MMsINC code: MMs02045132
Type: Neutral
Formula: C17H13FN6OS2
SMILES:   s1cc(nc1NC(=O)CSc1ncnc2n(ncc12)-c1ccc(F)cc1)C
InChI:   InChI=1/C17H13FN6OS2/c1-10-7-27-17(22-10)23-14(25)8-26-16-13-6-21-24(15(13)19-9-20-16)12-4-2-11(18)3-5-12/h2-7,9H,8H2,1H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=86.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.462 g/mol  logS: -6.46166  SlogP: 3.45032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00656935  Sterimol/B1: 2.52487  Sterimol/B2: 2.79008  Sterimol/B3: 3.86606
  Sterimol/B4: 4.98396  Sterimol/L: 22.5288 
 
 Surface and Volume Properties
  Accessible surface: 644.985  Positive charged surface: 365.067  Negative charged surface: 274.011  Volume: 337.75
  Hydrophobic surface: 477.221  Hydrophilic surface: 167.764
 
 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.