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IBS-ZINC02222654

 MMsINC code: MMs01807530
Type: Neutral
Formula: C23H20N6O2S2
SMILES:   s1cccc1S(=O)(=O)c1c2nc3c(nc2n(\N=C/c2ccc(N(C)C)cc2)c1N)cccc3
InChI:   InChI=1/C23H20N6O2S2/c1-28(2)16-11-9-15(10-12-16)14-25-29-22(24)21(33(30,31)19-8-5-13-32-19)20-23(29)27-18-7-4-3-6-17(18)26-20/h3-14H,24H2,1-2H3/b25-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.585 g/mol  logS: -6.44266  SlogP: 4.0092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216534  Sterimol/B1: 3.7152  Sterimol/B2: 4.60612  Sterimol/B3: 6.62367
  Sterimol/B4: 7.78109  Sterimol/L: 17.3034 
 
 Surface and Volume Properties
  Accessible surface: 700.417  Positive charged surface: 409.9  Negative charged surface: 290.518  Volume: 417.75
  Hydrophobic surface: 557.669  Hydrophilic surface: 142.748
 
 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.