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MDPI-ZINC03846961

 MMsINC code: MMs02180415
Type: Neutral
Formula: C27H31NO2S
SMILES:   s1cccc1C(\C=C(\CC)/c1ccccc1)c1ccc(OCCN2CCOCC2)cc1
InChI:   InChI=1/C27H31NO2S/c1-2-22(23-7-4-3-5-8-23)21-26(27-9-6-20-31-27)24-10-12-25(13-11-24)30-19-16-28-14-17-29-18-15-28/h3-13,20-21,26H,2,14-19H2,1H3/b22-21+/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.616 g/mol  logS: -6.54158  SlogP: 6.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870754  Sterimol/B1: 2.44116  Sterimol/B2: 5.56466  Sterimol/B3: 7.08919
  Sterimol/B4: 7.63619  Sterimol/L: 20.1123 
 
 Surface and Volume Properties
  Accessible surface: 770.103  Positive charged surface: 508.056  Negative charged surface: 262.047  Volume: 445.625
  Hydrophobic surface: 730.035  Hydrophilic surface: 40.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02180416
MDPI-ZINC03846961