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PUBCHEM-ZINC03013950

 MMsINC code: MMs02979767
Type: Neutral
Formula: C26H24N2O6S3
SMILES:   S(=O)(=O)(c1cc(S(=O)(=O)Nc2cc(ccc2)C)ccc1)c1cc(S(=O)(=O)Nc2c
c(ccc2)C)ccc1
InChI:   InChI=1/C26H24N2O6S3/c1-19-7-3-9-21(15-19)27-36(31,32)25-13-5-11-23(17-25)35(29,30)24-12-6-14-26(18-24)37(33,34)28-22-10-4-8-20(2)16-22/h3-18,27-28H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.684 g/mol  logS: -7.62095  SlogP: 4.73784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127113  Sterimol/B1: 2.33103  Sterimol/B2: 4.35306  Sterimol/B3: 6.04101
  Sterimol/B4: 8.98152  Sterimol/L: 17.3936 
 
 Surface and Volume Properties
  Accessible surface: 793.649  Positive charged surface: 401.828  Negative charged surface: 391.822  Volume: 473.75
  Hydrophobic surface: 591.913  Hydrophilic surface: 201.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.