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ENAMINE-ZINC00365938

 MMsINC code: MMs01229110
Type: Neutral
Formula: C8H6FN3S
SMILES:   S=C1NC(=NN1)c1ccccc1F
InChI:   InChI=1/C8H6FN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.221 g/mol  logS: -3.46344  SlogP: 0.965  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.1867e-07  Sterimol/B1: 2.33086  Sterimol/B2: 2.33514  Sterimol/B3: 2.4546
  Sterimol/B4: 5.2156  Sterimol/L: 12.7199 
 
 Surface and Volume Properties
  Accessible surface: 366.872  Positive charged surface: 160.539  Negative charged surface: 206.334  Volume: 164.875
  Hydrophobic surface: 196.273  Hydrophilic surface: 170.599
 
 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.