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ASINEX-ZINC00918482

 MMsINC code: MMs00219929
Type: Neutral
Formula: C28H28N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCc1cc(ccc1)C)c1ccc(cc1)C
(=O)C
InChI:   InChI=1/C28H28N2O5S/c1-19-5-4-6-21(15-19)13-14-30(36(33,34)26-10-7-22(8-11-26)20(2)31)18-24-16-23-17-25(35-3)9-12-27(23)29-28(24)32/h4-12,15-17H,13-14,18H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1599 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: 0.0590159  Sterimol/B1: 2.33202  Sterimol/B2: 3.21932  Sterimol/B3: 5.54211
  Sterimol/B4: 11.4129  Sterimol/L: 19.8482 
 
 Surface and Volume Properties
  Accessible surface: 791.428  Positive charged surface: 466.042  Negative charged surface: 325.386  Volume: 471.375
  Hydrophobic surface: 640.017  Hydrophilic surface: 151.411
 
 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.