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ASINEX-ZINC00933278

 MMsINC code: MMs00225790
Type: Neutral
Formula: C28H34N2O5S2
SMILES:   S(=O)(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccccc2OC)Cc2ccc(cc2)C(C
)(C)C)cc1
InChI:   InChI=1/C28H34N2O5S2/c1-28(2,3)23-11-9-21(10-12-23)19-30(20-22-7-5-6-8-27(22)35-4)37(33,34)26-17-15-25(16-18-26)36(31,32)29-24-13-14-24/h5-12,15-18,24,29H,13-14,19-20H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.721 g/mol  logS: -7.29456  SlogP: 5.3573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768958  Sterimol/B1: 3.03371  Sterimol/B2: 4.24049  Sterimol/B3: 5.43183
  Sterimol/B4: 9.24301  Sterimol/L: 20.68 
 
 Surface and Volume Properties
  Accessible surface: 806.866  Positive charged surface: 480.462  Negative charged surface: 326.403  Volume: 508.875
  Hydrophobic surface: 581.823  Hydrophilic surface: 225.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.