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ASINEX-ZINC00918484

 MMsINC code: MMs00219931
Type: Neutral
Formula: C28H28N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCc1cc(ccc1)C)c1cc(ccc1)C
(=O)C
InChI:   InChI=1/C28H28N2O5S/c1-19-6-4-7-21(14-19)12-13-30(36(33,34)26-9-5-8-22(17-26)20(2)31)18-24-15-23-16-25(35-3)10-11-27(23)29-28(24)32/h4-11,14-17H,12-13,18H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.607 g/mol  logS: -6.59862  SlogP: 4.47529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587636  Sterimol/B1: 2.32484  Sterimol/B2: 3.27924  Sterimol/B3: 5.51759
  Sterimol/B4: 10.7206  Sterimol/L: 20.0108 
 
 Surface and Volume Properties
  Accessible surface: 788.121  Positive charged surface: 466.529  Negative charged surface: 321.592  Volume: 473.75
  Hydrophobic surface: 641.031  Hydrophilic surface: 147.09
 
 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.