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NCID-ZINC04830827

 MMsINC code: MMs02410856
Type: Neutral
Formula: C26H20N4O5S
SMILES:   S(=O)(=O)(N(CCC#N)CCC#N)c1ccc(Nc2c3c(C(=O)c4c(cccc4)C3=O)c(O
)cc2)cc1
InChI:   InChI=1/C26H20N4O5S/c27-13-3-15-30(16-4-14-28)36(34,35)18-9-7-17(8-10-18)29-21-11-12-22(31)24-23(21)25(32)19-5-1-2-6-20(19)26(24)33/h1-2,5-12,29,31H,3-4,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.535 g/mol  logS: -5.57551  SlogP: 3.72927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187401  Sterimol/B1: 2.73514  Sterimol/B2: 4.80289  Sterimol/B3: 7.38388
  Sterimol/B4: 9.75307  Sterimol/L: 15.6936 
 
 Surface and Volume Properties
  Accessible surface: 741.407  Positive charged surface: 411.282  Negative charged surface: 330.125  Volume: 444.625
  Hydrophobic surface: 423.894  Hydrophilic surface: 317.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.