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IBS-ZINC02273760

 MMsINC code: MMs01821120
Type: Ionized
Formula: C21H26NO5S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1cc(OCCC(C)C)ccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H27NO5S/c1-15(2)11-12-27-18-6-4-5-17(13-18)20(14-21(23)24)22-28(25,26)19-9-7-16(3)8-10-19/h4-10,13,15,20,22H,11-12,14H2,1-3H3,(H,23,24)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1594 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: 0.116856  Sterimol/B1: 2.31984  Sterimol/B2: 3.93329  Sterimol/B3: 5.07247
  Sterimol/B4: 11.7587  Sterimol/L: 16.1833 
 
 Surface and Volume Properties
  Accessible surface: 663.593  Positive charged surface: 405.291  Negative charged surface: 258.302  Volume: 385.625
  Hydrophobic surface: 470.152  Hydrophilic surface: 193.441
 
 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:


MMs01821119
IBS-ZINC02273760