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IBS-ZINC05354195

 MMsINC code: MMs01944334
Type: Neutral
Formula: C16H14FN3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3ccc(F)cc3)c2cc1CC
InChI:   InChI=1/C16H14FN3OS2/c1-2-12-7-13-15(18-9-19-16(13)23-12)22-8-14(21)20-11-5-3-10(17)4-6-11/h3-7,9H,2,8H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=63.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.438 g/mol  logS: -6.6919  SlogP: 4.12357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226376  Sterimol/B1: 2.03106  Sterimol/B2: 2.38461  Sterimol/B3: 3.78795
  Sterimol/B4: 8.18003  Sterimol/L: 17.7875 
 
 Surface and Volume Properties
  Accessible surface: 588.286  Positive charged surface: 335.273  Negative charged surface: 246.774  Volume: 303.125
  Hydrophobic surface: 421.733  Hydrophilic surface: 166.553
 
 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.