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ASINEX-ZINC01354604

 MMsINC code: MMs00243834
Type: Neutral
Formula: C23H18N4O3S2
SMILES:   s1cc(nc1NC(=O)c1ncccc1)-c1cc2CCN(S(=O)(=O)c3ccccc3)c2cc1
InChI:   InChI=1/C23H18N4O3S2/c28-22(19-8-4-5-12-24-19)26-23-25-20(15-31-23)16-9-10-21-17(14-16)11-13-27(21)32(29,30)18-6-2-1-3-7-18/h1-10,12,14-15H,11,13H2,(H,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.554 g/mol  logS: -6.03749  SlogP: 4.20877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041069  Sterimol/B1: 2.37937  Sterimol/B2: 3.49883  Sterimol/B3: 6.11058
  Sterimol/B4: 6.37765  Sterimol/L: 21.5681 
 
 Surface and Volume Properties
  Accessible surface: 709.399  Positive charged surface: 384.713  Negative charged surface: 324.686  Volume: 402.375
  Hydrophobic surface: 576.101  Hydrophilic surface: 133.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.