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ENAMINE-ZINC04205865

 MMsINC code: MMs01533857
Type: Neutral
Formula: C8H6FN3S2
SMILES:   s1c(nnc1S)Nc1cc(F)ccc1
InChI:   InChI=1/C8H6FN3S2/c9-5-2-1-3-6(4-5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=37.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.287 g/mol  logS: -4.85811  SlogP: 2.7095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264677  Sterimol/B1: 2.55509  Sterimol/B2: 2.61168  Sterimol/B3: 2.70533
  Sterimol/B4: 5.30071  Sterimol/L: 13.5989 
 
 Surface and Volume Properties
  Accessible surface: 398.091  Positive charged surface: 157.147  Negative charged surface: 240.944  Volume: 182.875
  Hydrophobic surface: 266.269  Hydrophilic surface: 131.822
 
 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.