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ASINEX-ZINC01354562

 MMsINC code: MMs00243820
Type: Neutral
Formula: C23H18N4O3S2
SMILES:   s1cc(nc1NC(=O)c1ccncc1)-c1cc2CCN(S(=O)(=O)c3ccccc3)c2cc1
InChI:   InChI=1/C23H18N4O3S2/c28-22(16-8-11-24-12-9-16)26-23-25-20(15-31-23)17-6-7-21-18(14-17)10-13-27(21)32(29,30)19-4-2-1-3-5-19/h1-9,11-12,14-15H,10,13H2,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=99.1295 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: 0.0421437  Sterimol/B1: 2.37413  Sterimol/B2: 3.45011  Sterimol/B3: 6.14861
  Sterimol/B4: 6.36259  Sterimol/L: 21.5796 
 
 Surface and Volume Properties
  Accessible surface: 703.812  Positive charged surface: 391.377  Negative charged surface: 312.435  Volume: 403.75
  Hydrophobic surface: 576.18  Hydrophilic surface: 127.632
 
 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.