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ENAMINE-ZINC05966319

 MMsINC code: MMs01649052
Type: Neutral
Formula: C22H23NO5S
SMILES:   s1c(ccc1C)C(=O)NCC(OCC1=CC(Oc2c1cc(C(C)C)c(c2)C)=O)=O
InChI:   InChI=1/C22H23NO5S/c1-12(2)16-9-17-15(8-20(24)28-18(17)7-13(16)3)11-27-21(25)10-23-22(26)19-6-5-14(4)29-19/h5-9,12H,10-11H2,1-4H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -7.22757  SlogP: 3.76394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0160195  Sterimol/B1: 2.63609  Sterimol/B2: 3.61023  Sterimol/B3: 3.61733
  Sterimol/B4: 9.62186  Sterimol/L: 20.6661 
 
 Surface and Volume Properties
  Accessible surface: 706.169  Positive charged surface: 399.597  Negative charged surface: 306.572  Volume: 386.125
  Hydrophobic surface: 511.353  Hydrophilic surface: 194.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.