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ASINEX-ZINC00051467

 MMsINC code: MMs00065228
Type: Neutral
Formula: C15H12FN3OS2
SMILES:   s1c2cc(N)ccc2nc1SCC(=O)Nc1ccccc1F
InChI:   InChI=1/C15H12FN3OS2/c16-10-3-1-2-4-11(10)18-14(20)8-21-15-19-12-6-5-9(17)7-13(12)22-15/h1-7H,8,17H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.411 g/mol  logS: -5.70542  SlogP: 3.7484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0060034  Sterimol/B1: 2.097  Sterimol/B2: 3.12179  Sterimol/B3: 3.53089
  Sterimol/B4: 5.16753  Sterimol/L: 19.3558 
 
 Surface and Volume Properties
  Accessible surface: 558.202  Positive charged surface: 291.791  Negative charged surface: 266.41  Volume: 282.125
  Hydrophobic surface: 398.55  Hydrophilic surface: 159.652
 
 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.