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ENAMINE-ZINC03529277

 MMsINC code: MMs01492815
Type: Neutral
Formula: C23H22N2O6S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)c1ccc(cc1)-c1ccc(O)cc1
InChI:   InChI=1/C23H22N2O6S/c24-32(29,30)21-11-1-16(2-12-21)13-14-25-22(27)15-31-23(28)19-5-3-17(4-6-19)18-7-9-20(26)10-8-18/h1-12,26H,13-15H2,(H,25,27)(H2,24,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.503 g/mol  logS: -6.05959  SlogP: 2.22227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126403  Sterimol/B1: 2.43472  Sterimol/B2: 4.81844  Sterimol/B3: 4.92628
  Sterimol/B4: 5.33304  Sterimol/L: 25.9484 
 
 Surface and Volume Properties
  Accessible surface: 756.409  Positive charged surface: 413.555  Negative charged surface: 332.737  Volume: 404.125
  Hydrophobic surface: 481.69  Hydrophilic surface: 274.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01492816
ENAMINE-ZINC03529277