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ASINEX-ZINC01745085

 MMsINC code: MMs00256094
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CCC(Nc1nc(nc2c1cccc2)-c1ccccc1)C(O)=O)C
InChI:   InChI=1/C19H19N3O2S/c1-25-12-11-16(19(23)24)21-18-14-9-5-6-10-15(14)20-17(22-18)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,23,24)(H,20,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -6.11729  SlogP: 3.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181001  Sterimol/B1: 2.13262  Sterimol/B2: 4.55114  Sterimol/B3: 7.47847
  Sterimol/B4: 8.32747  Sterimol/L: 15.9706 
 
 Surface and Volume Properties
  Accessible surface: 618.9  Positive charged surface: 333.808  Negative charged surface: 274.735  Volume: 334.75
  Hydrophobic surface: 468.975  Hydrophilic surface: 149.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00256095
ASINEX-ZINC01745085