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PUBCHEM-ZINC01111065

 MMsINC code: MMs02772115
Type: Neutral
Formula: C26H20N2O4S2
SMILES:   S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1ccc(NS(=O)(=O)c2cc3c(cc2)cccc3
)cc1
InChI:   InChI=1/C26H20N2O4S2/c29-33(30,28-26-11-5-9-20-7-3-4-10-25(20)26)23-16-13-22(14-17-23)27-34(31,32)24-15-12-19-6-1-2-8-21(19)18-24/h1-18,27-28H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.588 g/mol  logS: -8.46432  SlogP: 5.5946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103171  Sterimol/B1: 3.0089  Sterimol/B2: 3.98037  Sterimol/B3: 5.13267
  Sterimol/B4: 8.14941  Sterimol/L: 18.4782 
 
 Surface and Volume Properties
  Accessible surface: 709.803  Positive charged surface: 335.197  Negative charged surface: 355.595  Volume: 427.75
  Hydrophobic surface: 553.825  Hydrophilic surface: 155.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.