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MDPI-ZINC03846975

 MMsINC code: MMs02180441
Type: Neutral
Formula: C26H31NO3S
SMILES:   s1cccc1C(O)(C(CC)c1ccccc1)c1ccc(OCCN2CCOCC2)cc1
InChI:   InChI=1/C26H31NO3S/c1-2-24(21-7-4-3-5-8-21)26(28,25-9-6-20-31-25)22-10-12-23(13-11-22)30-19-16-27-14-17-29-18-15-27/h3-13,20,24,28H,2,14-19H2,1H3/t24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.604 g/mol  logS: -5.51658  SlogP: 5.2003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071029  Sterimol/B1: 2.50078  Sterimol/B2: 3.2033  Sterimol/B3: 4.78905
  Sterimol/B4: 9.52716  Sterimol/L: 20.2795 
 
 Surface and Volume Properties
  Accessible surface: 730.366  Positive charged surface: 506.392  Negative charged surface: 223.974  Volume: 437
  Hydrophobic surface: 676.31  Hydrophilic surface: 54.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02180442
MDPI-ZINC03846975