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ASINEX-ZINC00846441

 MMsINC code: MMs00190271
Type: Tautomer
Formula: C24H16N2O4S
SMILES:   s1c2c(nc1N1C(\C(=C(\O)/c3ccccc3)\C(=O)C1=O)c1ccc(O)cc1)cccc2
InChI:   InChI=1/C24H16N2O4S/c27-16-12-10-14(11-13-16)20-19(21(28)15-6-2-1-3-7-15)22(29)23(30)26(20)24-25-17-8-4-5-9-18(17)31-24/h1-13,20,27-28H/b21-19+/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.468 g/mol  logS: -6.61136  SlogP: 4.7237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0930356  Sterimol/B1: 3.20029  Sterimol/B2: 3.66528  Sterimol/B3: 4.38709
  Sterimol/B4: 8.32935  Sterimol/L: 18.2615 
 
 Surface and Volume Properties
  Accessible surface: 652.812  Positive charged surface: 342.302  Negative charged surface: 310.51  Volume: 378.375
  Hydrophobic surface: 491.088  Hydrophilic surface: 161.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Parent related molecule:


MMs00190268
ASINEX-ZINC00846441