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ENAMINE-ZINC03571203

 MMsINC code: MMs01513837
Type: Neutral
Formula: C26H30N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)NCCC=2CCCCC=2)=O)c(OC)
cc1
InChI:   InChI=1/C26H30N2O6S/c1-33-24-12-11-21(35(31,32)28-16-14-20-9-5-6-10-23(20)28)17-22(24)26(30)34-18-25(29)27-15-13-19-7-3-2-4-8-19/h5-7,9-12,17H,2-4,8,13-16,18H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.6 g/mol  logS: -5.8782  SlogP: 3.61007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381242  Sterimol/B1: 2.41613  Sterimol/B2: 2.85044  Sterimol/B3: 5.35486
  Sterimol/B4: 11.341  Sterimol/L: 21.9349 
 
 Surface and Volume Properties
  Accessible surface: 823.769  Positive charged surface: 561.995  Negative charged surface: 261.774  Volume: 462.875
  Hydrophobic surface: 672.153  Hydrophilic surface: 151.616
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.