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KEYORGANICS-ZINC01398621

 MMsINC code: MMs02104989
Type: Neutral
Formula: C16H11ClFN3OS
SMILES:   Clc1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(n2)N)cc1
InChI:   InChI=1/C16H11ClFN3OS/c17-10-3-7-12(8-4-10)20-16-21-15(19)14(23-16)13(22)9-1-5-11(18)6-2-9/h1-8H,19H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=73.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.801 g/mol  logS: -5.76371  SlogP: 4.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224241  Sterimol/B1: 2.22607  Sterimol/B2: 3.37213  Sterimol/B3: 4.17372
  Sterimol/B4: 4.87838  Sterimol/L: 17.9768 
 
 Surface and Volume Properties
  Accessible surface: 551.15  Positive charged surface: 250.165  Negative charged surface: 300.985  Volume: 289.5
  Hydrophobic surface: 425.567  Hydrophilic surface: 125.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.