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IFLAB-ZINC00141232

 MMsINC code: MMs01975083
Type: Neutral
Formula: C11H9ClFN3OS
SMILES:   Clc1cccc(F)c1CSC1=NC(=O)C(=NN1)C
InChI:   InChI=1/C11H9ClFN3OS/c1-6-10(17)14-11(16-15-6)18-5-7-8(12)3-2-4-9(7)13/h2-4H,5H2,1H3,(H,14,16,17)

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Potential Energy
Epot(MMFF94)=45.0875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.73 g/mol  logS: -4.78444  SlogP: 2.8404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583433  Sterimol/B1: 3.53935  Sterimol/B2: 3.87173  Sterimol/B3: 4.26349
  Sterimol/B4: 4.73819  Sterimol/L: 15.5044 
 
 Surface and Volume Properties
  Accessible surface: 471.816  Positive charged surface: 221.226  Negative charged surface: 250.59  Volume: 230.875
  Hydrophobic surface: 318.902  Hydrophilic surface: 152.914
 
 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.