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ASINEX-ZINC00933276

 MMsINC code: MMs00225789
Type: Neutral
Formula: C25H28N2O5S2
SMILES:   S(=O)(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccc(cc2)C)Cc2ccc(OC)cc2
)cc1
InChI:   InChI=1/C25H28N2O5S2/c1-19-3-5-20(6-4-19)17-27(18-21-7-11-23(32-2)12-8-21)34(30,31)25-15-13-24(14-16-25)33(28,29)26-22-9-10-22/h3-8,11-16,22,26H,9-10,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.64 g/mol  logS: -5.7489  SlogP: 4.36822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652014  Sterimol/B1: 2.40921  Sterimol/B2: 4.20243  Sterimol/B3: 4.74244
  Sterimol/B4: 10.6916  Sterimol/L: 20.827 
 
 Surface and Volume Properties
  Accessible surface: 754.19  Positive charged surface: 441.254  Negative charged surface: 312.936  Volume: 458.25
  Hydrophobic surface: 563.693  Hydrophilic surface: 190.497
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.