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ASINEX-ZINC01084327

 MMsINC code: MMs00228626
Type: Ionized
Formula: C19H21N2O4S2+
SMILES:   s1cccc1C\1N(CC[NH+]2CCOCC2)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/p+1/b17-15-/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.64092  SlogP: 1.2419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124192  Sterimol/B1: 2.53383  Sterimol/B2: 3.48649  Sterimol/B3: 6.67328
  Sterimol/B4: 7.55921  Sterimol/L: 15.6471 
 
 Surface and Volume Properties
  Accessible surface: 613.097  Positive charged surface: 378.107  Negative charged surface: 234.99  Volume: 362.375
  Hydrophobic surface: 459.966  Hydrophilic surface: 153.131
 
 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:


MMs00228619
ASINEX-ZINC01084327