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ASINEX-ZINC00281283

 MMsINC code: MMs00107303
Type: Neutral
Formula: C16H13N3OS
SMILES:   s1cc(nc1Nc1cc(ccc1)C(=O)C)-c1cccnc1
InChI:   InChI=1/C16H13N3OS/c1-11(20)12-4-2-6-14(8-12)18-16-19-15(10-21-16)13-5-3-7-17-9-13/h2-10H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -3.92588  SlogP: 4.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190922  Sterimol/B1: 2.42281  Sterimol/B2: 2.53618  Sterimol/B3: 3.39235
  Sterimol/B4: 6.62655  Sterimol/L: 16.9067 
 
 Surface and Volume Properties
  Accessible surface: 529.957  Positive charged surface: 310.626  Negative charged surface: 219.331  Volume: 275.625
  Hydrophobic surface: 433.485  Hydrophilic surface: 96.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.