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ASINEX-ZINC00718884

 MMsINC code: MMs00153210
Type: Ionized
Formula: C22H25N2O4S+
SMILES:   s1cccc1C\1N(CC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(\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/h2-7,14,19,25H,8-13H2,1H3/p+1/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.30817  SlogP: 1.48882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0595832  Sterimol/B1: 2.78936  Sterimol/B2: 3.41501  Sterimol/B3: 4.46432
  Sterimol/B4: 7.84174  Sterimol/L: 18.8943 
 
 Surface and Volume Properties
  Accessible surface: 670.607  Positive charged surface: 438.221  Negative charged surface: 232.387  Volume: 393.75
  Hydrophobic surface: 543.177  Hydrophilic surface: 127.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00153203
ASINEX-ZINC00718884