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ALFAAESAR-ZINC00166666

 MMsINC code: MMs00020603
Type: Neutral
Formula: C7H8FN3S
SMILES:   S=C(Nc1ccccc1F)NN
InChI:   InChI=1/C7H8FN3S/c8-5-3-1-2-4-6(5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.226 g/mol  logS: -2.84416  SlogP: 0.9858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467511  Sterimol/B1: 2.21323  Sterimol/B2: 2.94855  Sterimol/B3: 4.06539
  Sterimol/B4: 5.19976  Sterimol/L: 11.6927 
 
 Surface and Volume Properties
  Accessible surface: 358.17  Positive charged surface: 186.467  Negative charged surface: 171.703  Volume: 158.75
  Hydrophobic surface: 188.499  Hydrophilic surface: 169.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.