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IBS-ZINC00509253

 MMsINC code: MMs01743231
Type: Neutral
Formula: C15H12FN3S2
SMILES:   s1c(nnc1N)-c1ccccc1SCc1ccccc1F
InChI:   InChI=1/C15H12FN3S2/c16-12-7-3-1-5-10(12)9-20-13-8-4-2-6-11(13)14-18-19-15(17)21-14/h1-8H,9H2,(H2,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.412 g/mol  logS: -6.81391  SlogP: 4.4851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668253  Sterimol/B1: 2.42094  Sterimol/B2: 5.06386  Sterimol/B3: 5.42463
  Sterimol/B4: 6.95967  Sterimol/L: 14.0962 
 
 Surface and Volume Properties
  Accessible surface: 535.144  Positive charged surface: 270.378  Negative charged surface: 264.767  Volume: 278.5
  Hydrophobic surface: 393.074  Hydrophilic surface: 142.07
 
 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.