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IBS-ZINC05180128

 MMsINC code: MMs01927869
Type: Tautomer
Formula: C21H23NO5S
SMILES:   s1cccc1C\1N(CCOC)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC(C)C)cc1
InChI:   InChI=1/C21H23NO5S/c1-13(2)27-15-8-6-14(7-9-15)19(23)17-18(16-5-4-12-28-16)22(10-11-26-3)21(25)20(17)24/h4-9,12-13,18,23H,10-11H2,1-3H3/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -4.51671  SlogP: 3.6989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105776  Sterimol/B1: 3.2957  Sterimol/B2: 4.58719  Sterimol/B3: 4.76144
  Sterimol/B4: 5.82177  Sterimol/L: 15.687 
 
 Surface and Volume Properties
  Accessible surface: 596.322  Positive charged surface: 400.006  Negative charged surface: 196.316  Volume: 371.25
  Hydrophobic surface: 442.033  Hydrophilic surface: 154.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01927867
IBS-ZINC05180128