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PUBCHEM-ZINC01234542

MMsINC code: MMs02790959

Type: Neutral
Formula: C26H24N2O4S3
SMILES:   S(c1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(S(=O)(=O)NCc2ccccc2)cc
1
InChI:   InChI=1/C26H24N2O4S3/c29-34(30,27-19-21-7-3-1-4-8-21)25-15-11-23(12-16-25)33-24-13-17-26(18-14-24)35(31,32)28-20-22-9-5-2-6-10-22/h1-18,27-28H,19-20H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.5067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.686 g/mol  logS: -7.4419  SlogP: 5.3276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361761  Sterimol/B1: 2.52895  Sterimol/B2: 3.93716  Sterimol/B3: 5.11289
  Sterimol/B4: 8.64835  Sterimol/L: 24.4391 
 
 Surface and Volume Properties
  Accessible surface: 830.825  Positive charged surface: 403.034  Negative charged surface: 427.791  Volume: 465.5
  Hydrophobic surface: 627.014  Hydrophilic surface: 203.811
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.