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PUBCHEM-ZINC02123114

 MMsINC code: MMs02873821
Type: Neutral
Formula: C28H28N4O4S2
SMILES:   S(=O)(=O)(N/C(/Nc1ccccc1)=C(\Nc1ccccc1)/NS(=O)(=O)c1ccc(cc1)
C)c1ccc(cc1)C
InChI:   InChI=1/C28H28N4O4S2/c1-21-13-17-25(18-14-21)37(33,34)31-27(29-23-9-5-3-6-10-23)28(30-24-11-7-4-8-12-24)32-38(35,36)26-19-15-22(2)16-20-26/h3-20,29-32H,1-2H3/b28-27-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.688 g/mol  logS: -7.73346  SlogP: 4.91104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219294  Sterimol/B1: 4.85182  Sterimol/B2: 5.58685  Sterimol/B3: 5.86686
  Sterimol/B4: 6.89935  Sterimol/L: 18.7832 
 
 Surface and Volume Properties
  Accessible surface: 776.212  Positive charged surface: 409.676  Negative charged surface: 366.536  Volume: 496.625
  Hydrophobic surface: 645.021  Hydrophilic surface: 131.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.