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ENAMINE-ZINC03456434

 MMsINC code: MMs01454300
Type: Neutral
Formula: C22H20N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C(Oc2ccc(cc2)C(=O)c2ccccc2)C)cc1
InChI:   InChI=1/C22H20N2O5S/c1-15(22(26)24-18-9-13-20(14-10-18)30(23,27)28)29-19-11-7-17(8-12-19)21(25)16-5-3-2-4-6-16/h2-15H,1H3,(H,24,26)(H2,23,27,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -6.05832  SlogP: 2.971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390454  Sterimol/B1: 2.47478  Sterimol/B2: 3.05026  Sterimol/B3: 5.8142
  Sterimol/B4: 6.17659  Sterimol/L: 21.7847 
 
 Surface and Volume Properties
  Accessible surface: 692.47  Positive charged surface: 363.379  Negative charged surface: 329.091  Volume: 379.25
  Hydrophobic surface: 463.061  Hydrophilic surface: 229.409
 
 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


MMs01454301
ENAMINE-ZINC03456434