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FDA-ZINC01530694

 MMsINC code: MMs01725517
Type: Neutral
Formula: C20H28N2O5S
SMILES:   S(=O)(=O)(N)c1cc(ccc1OC)CC(NCCOc1ccccc1OCC)C
InChI:   InChI=1/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.519 g/mol  logS: -4.01336  SlogP: 2.34087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141993  Sterimol/B1: 3.09448  Sterimol/B2: 3.40769  Sterimol/B3: 6.06889
  Sterimol/B4: 8.16264  Sterimol/L: 17.1794 
 
 Surface and Volume Properties
  Accessible surface: 713.477  Positive charged surface: 487.7  Negative charged surface: 225.778  Volume: 383.5
  Hydrophobic surface: 519.746  Hydrophilic surface: 193.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01725518
FDA-ZINC01530694