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NANOSIN-ZINC01499708

 MMsINC code: MMs02194187
Type: Tautomer
Formula: C24H23ClN2O6
SMILES:   Clc1c(cc(OCc2cc(ccc2OC)\C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1C)C
InChI:   InChI=1/C24H23ClN2O6/c1-13-6-18(7-14(2)22(13)25)33-12-17-8-15(4-5-21(17)32-3)11-26-27-24(31)16-9-19(28)23(30)20(29)10-16/h4-11,28-30H,12H2,1-3H3,(H,27,31)/b26-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.909 g/mol  logS: -5.37619  SlogP: 4.69154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324788  Sterimol/B1: 2.30898  Sterimol/B2: 3.09856  Sterimol/B3: 4.40169
  Sterimol/B4: 8.86585  Sterimol/L: 21.9549 
 
 Surface and Volume Properties
  Accessible surface: 755.548  Positive charged surface: 463.442  Negative charged surface: 292.106  Volume: 422.625
  Hydrophobic surface: 525.818  Hydrophilic surface: 229.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Parent related molecule:


MMs02194186
NANOSIN-ZINC01499708