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IFLAB-ZINC04248754

 MMsINC code: MMs02029416
Type: Neutral
Formula: C16H15FN4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nccn1Cc1ccc(F)cc1)C
InChI:   InChI=1/C16H15FN4OS2/c1-11-9-23-15(19-11)20-14(22)10-24-16-18-6-7-21(16)8-12-2-4-13(17)5-3-12/h2-7,9H,8,10H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=56.2153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.453 g/mol  logS: -5.35032  SlogP: 3.83262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350177  Sterimol/B1: 2.66599  Sterimol/B2: 4.16281  Sterimol/B3: 5.19626
  Sterimol/B4: 5.94115  Sterimol/L: 18.1478 
 
 Surface and Volume Properties
  Accessible surface: 607.179  Positive charged surface: 355.231  Negative charged surface: 251.948  Volume: 319.5
  Hydrophobic surface: 474.02  Hydrophilic surface: 133.159
 
 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.