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IBS-ZINC02272242

 MMsINC code: MMs01820549
Type: Ionized
Formula: C21H26NO5S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OCCC(C)C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C21H27NO5S/c1-15(2)12-13-27-18-8-6-17(7-9-18)20(14-21(23)24)22-28(25,26)19-10-4-16(3)5-11-19/h4-11,15,20,22H,12-14H2,1-3H3,(H,23,24)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.507 g/mol  logS: -5.21269  SlogP: 2.67502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519381  Sterimol/B1: 2.40094  Sterimol/B2: 3.2364  Sterimol/B3: 5.78884
  Sterimol/B4: 7.96509  Sterimol/L: 19.7992 
 
 Surface and Volume Properties
  Accessible surface: 682.938  Positive charged surface: 407.144  Negative charged surface: 275.795  Volume: 383.875
  Hydrophobic surface: 503.226  Hydrophilic surface: 179.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01820548
IBS-ZINC02272242