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IBS-ZINC02389095

 MMsINC code: MMs01848822
Type: Neutral
Formula: C23H19N5OS
SMILES:   s1cccc1CNC(=O)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3
InChI:   InChI=1/C23H19N5OS/c24-21-19(23(29)25-13-16-9-6-12-30-16)20-22(27-18-11-5-4-10-17(18)26-20)28(21)14-15-7-2-1-3-8-15/h1-12H,13-14,24H2,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.505 g/mol  logS: -6.06715  SlogP: 4.7393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191954  Sterimol/B1: 2.48944  Sterimol/B2: 2.75055  Sterimol/B3: 6.6072
  Sterimol/B4: 11.5585  Sterimol/L: 15.2792 
 
 Surface and Volume Properties
  Accessible surface: 689.43  Positive charged surface: 366.727  Negative charged surface: 322.703  Volume: 387.5
  Hydrophobic surface: 560.906  Hydrophilic surface: 128.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.