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ASINEX-ZINC01084327

 MMsINC code: MMs00228622
Type: Tautomer
Formula: C19H20N2O4S2
SMILES:   s1cccc1C\1N(CCN2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1sccc1
InChI:   InChI=1/C19H20N2O4S2/c22-17(14-4-2-12-27-14)15-16(13-3-1-11-26-13)21(19(24)18(15)23)6-5-20-7-9-25-10-8-20/h1-4,11-12,16,22H,5-10H2/b17-15+/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.511 g/mol  logS: -3.66531  SlogP: 2.659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0782768  Sterimol/B1: 2.51798  Sterimol/B2: 3.53043  Sterimol/B3: 3.61378
  Sterimol/B4: 8.34695  Sterimol/L: 17.0941 
 
 Surface and Volume Properties
  Accessible surface: 611.682  Positive charged surface: 384.835  Negative charged surface: 226.847  Volume: 354.375
  Hydrophobic surface: 503.301  Hydrophilic surface: 108.381
 
 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:


MMs00228619
ASINEX-ZINC01084327