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ASINEX-ZINC00831617

 MMsINC code: MMs00185535
Type: Tautomer
Formula: C19H22N4O5S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(N\C=C/2\CCCCC\2=O)cc1
InChI:   InChI=1/C19H22N4O5S/c1-27-18-11-17(21-19(22-18)28-2)23-29(25,26)15-9-7-14(8-10-15)20-12-13-5-3-4-6-16(13)24/h7-12,20H,3-6H2,1-2H3,(H,21,22,23)/b13-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.474 g/mol  logS: -4.31424  SlogP: 2.7335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0650945  Sterimol/B1: 2.23102  Sterimol/B2: 2.34423  Sterimol/B3: 5.86039
  Sterimol/B4: 9.16878  Sterimol/L: 17.8708 
 
 Surface and Volume Properties
  Accessible surface: 672.154  Positive charged surface: 454.394  Negative charged surface: 217.76  Volume: 369
  Hydrophobic surface: 506.098  Hydrophilic surface: 166.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00185534
ASINEX-ZINC00831617