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IBS-ZINC00500108

 MMsINC code: MMs01740775
Type: Neutral
Formula: C10H4F5NS
SMILES:   s1c2c(nc1/C(/F)=C(\F)/C(F)(F)F)cccc2
InChI:   InChI=1/C10H4F5NS/c11-7(8(12)10(13,14)15)9-16-5-3-1-2-4-6(5)17-9/h1-4H/b8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.205 g/mol  logS: -4.24266  SlogP: 4.995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955244  Sterimol/B1: 2.67251  Sterimol/B2: 3.03491  Sterimol/B3: 3.79698
  Sterimol/B4: 5.16907  Sterimol/L: 12.271 
 
 Surface and Volume Properties
  Accessible surface: 396.331  Positive charged surface: 123.513  Negative charged surface: 272.819  Volume: 187
  Hydrophobic surface: 291.325  Hydrophilic surface: 105.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.