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ASINEX-ZINC01354533

 MMsINC code: MMs00243809
Type: Neutral
Formula: C23H18N4O3S2
SMILES:   s1cc(nc1NC(=O)c1cccnc1)-c1cc2CCN(S(=O)(=O)c3ccccc3)c2cc1
InChI:   InChI=1/C23H18N4O3S2/c28-22(18-5-4-11-24-14-18)26-23-25-20(15-31-23)16-8-9-21-17(13-16)10-12-27(21)32(29,30)19-6-2-1-3-7-19/h1-9,11,13-15H,10,12H2,(H,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.554 g/mol  logS: -5.88457  SlogP: 4.20877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413258  Sterimol/B1: 2.36883  Sterimol/B2: 3.36076  Sterimol/B3: 6.21634
  Sterimol/B4: 6.35678  Sterimol/L: 21.5846 
 
 Surface and Volume Properties
  Accessible surface: 707.348  Positive charged surface: 390.77  Negative charged surface: 316.577  Volume: 402.125
  Hydrophobic surface: 577.965  Hydrophilic surface: 129.383
 
 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.