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ENAMINE-ZINC03888619

 MMsINC code: MMs01529706
Type: Neutral
Formula: C8H6FN3S
SMILES:   S=C1NN=CN1c1ccccc1F
InChI:   InChI=1/C8H6FN3S/c9-6-3-1-2-4-7(6)12-5-10-11-8(12)13/h1-5H,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.221 g/mol  logS: -3.30969  SlogP: 1.4635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155585  Sterimol/B1: 2.42955  Sterimol/B2: 3.85396  Sterimol/B3: 4.82767
  Sterimol/B4: 5.06362  Sterimol/L: 10.9617 
 
 Surface and Volume Properties
  Accessible surface: 358.808  Positive charged surface: 165.566  Negative charged surface: 193.242  Volume: 165.375
  Hydrophobic surface: 206.367  Hydrophilic surface: 152.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.