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NCID-ZINC05464557

 MMsINC code: MMs02464749
Type: Neutral
Formula: C24H17N5O2S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(\N=C\c2c3c(nc4c2cccc4)cccc3)cc1
InChI:   InChI=1/C24H17N5O2S/c30-32(31,29-24-25-14-5-15-26-24)18-12-10-17(11-13-18)27-16-21-19-6-1-3-8-22(19)28-23-9-4-2-7-20(21)23/h1-16H,(H,25,26,29)/b27-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.499 g/mol  logS: -6.91128  SlogP: 4.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108183  Sterimol/B1: 2.80037  Sterimol/B2: 5.3109  Sterimol/B3: 5.35519
  Sterimol/B4: 9.50977  Sterimol/L: 17.966 
 
 Surface and Volume Properties
  Accessible surface: 689.77  Positive charged surface: 377.455  Negative charged surface: 301.244  Volume: 393.375
  Hydrophobic surface: 539.453  Hydrophilic surface: 150.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.