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IBS-ZINC05026852

 MMsINC code: MMs01915274
Type: Tautomer
Formula: C21H23NO6S
SMILES:   s1cccc1C\1N(CCOCCO)C(=O)C(=O)/C/1=C(\O)/c1ccc(OCC)cc1
InChI:   InChI=1/C21H23NO6S/c1-2-28-15-7-5-14(6-8-15)19(24)17-18(16-4-3-13-29-16)22(21(26)20(17)25)9-11-27-12-10-23/h3-8,13,18,23-24H,2,9-12H2,1H3/b19-17+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.482 g/mol  logS: -3.98696  SlogP: 2.6729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503247  Sterimol/B1: 3.57374  Sterimol/B2: 3.77798  Sterimol/B3: 4.56692
  Sterimol/B4: 9.11779  Sterimol/L: 18.076 
 
 Surface and Volume Properties
  Accessible surface: 693.472  Positive charged surface: 448.096  Negative charged surface: 245.375  Volume: 382.375
  Hydrophobic surface: 534.357  Hydrophilic surface: 159.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01915270
IBS-ZINC05026852