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IFLAB-ZINC04077740

 MMsINC code: MMs02013392
Type: Neutral
Formula: C17H13FN4O2S2
SMILES:   s1c(nnc1SCC(=O)Nc1ccccc1)NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C17H13FN4O2S2/c18-12-6-4-5-11(9-12)15(24)20-16-21-22-17(26-16)25-10-14(23)19-13-7-2-1-3-8-13/h1-9H,10H2,(H,19,23)(H,20,21,24)

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Potential Energy
Epot(MMFF94)=81.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.447 g/mol  logS: -7.20763  SlogP: 3.6603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0051598  Sterimol/B1: 2.57877  Sterimol/B2: 2.81485  Sterimol/B3: 3.96953
  Sterimol/B4: 4.31659  Sterimol/L: 22.9033 
 
 Surface and Volume Properties
  Accessible surface: 637.969  Positive charged surface: 300.222  Negative charged surface: 337.747  Volume: 327.5
  Hydrophobic surface: 462.493  Hydrophilic surface: 175.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.