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ASINEX-ZINC00718885

 MMsINC code: MMs00153212
Type: Tautomer
Formula: C22H24N2O4S
SMILES:   s1cccc1C1N(CCN2CCOCC2)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H24N2O4S/c1-15-4-6-16(7-5-15)20(25)18-19(17-3-2-14-29-17)24(22(27)21(18)26)9-8-23-10-12-28-13-11-23/h2-7,14,19,26H,8-13H2,1H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.33256  SlogP: 3.06252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152859  Sterimol/B1: 2.37977  Sterimol/B2: 4.60727  Sterimol/B3: 6.35002
  Sterimol/B4: 9.88367  Sterimol/L: 16.8736 
 
 Surface and Volume Properties
  Accessible surface: 683.618  Positive charged surface: 431.859  Negative charged surface: 251.759  Volume: 390.125
  Hydrophobic surface: 561.604  Hydrophilic surface: 122.014
 
 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:


MMs00153211
ASINEX-ZINC00718885