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IFLAB-ZINC04078081

 MMsINC code: MMs02013551
Type: Neutral
Formula: C17H13FN4O2S2
SMILES:   s1c(nnc1SCC(=O)Nc1ccccc1F)NC(=O)c1ccccc1
InChI:   InChI=1/C17H13FN4O2S2/c18-12-8-4-5-9-13(12)19-14(23)10-25-17-22-21-16(26-17)20-15(24)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,23)(H,20,21,24)

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Potential Energy
Epot(MMFF94)=90.0655 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: 0.00433906  Sterimol/B1: 2.58448  Sterimol/B2: 2.60251  Sterimol/B3: 3.81522
  Sterimol/B4: 4.70563  Sterimol/L: 22.9094 
 
 Surface and Volume Properties
  Accessible surface: 640.94  Positive charged surface: 300.332  Negative charged surface: 340.608  Volume: 326.75
  Hydrophobic surface: 470.033  Hydrophilic surface: 170.907
 
 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.