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IBS-ZINC05428824

 MMsINC code: MMs01946935
Type: Neutral
Formula: C16H10N4OS2
SMILES:   s1c2c(nc1-c1ncccc1C(=O)Nc1sccn1)cccc2
InChI:   InChI=1/C16H10N4OS2/c21-14(20-16-18-8-9-22-16)10-4-3-7-17-13(10)15-19-11-5-1-2-6-12(11)23-15/h1-9H,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.415 g/mol  logS: -4.90767  SlogP: 4.0671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540004  Sterimol/B1: 2.73551  Sterimol/B2: 4.40126  Sterimol/B3: 5.69406
  Sterimol/B4: 8.05932  Sterimol/L: 13.2516 
 
 Surface and Volume Properties
  Accessible surface: 540.511  Positive charged surface: 299.812  Negative charged surface: 240.699  Volume: 289.5
  Hydrophobic surface: 454.846  Hydrophilic surface: 85.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.