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SIAL-ZINC05397727

 MMsINC code: MMs03931589
Type: Tautomer
Formula: C24H17ClN2O5
SMILES:   Clc1ccc(NC(=O)/C(/O)=C(\C(=O)c2cc(N)ccc2)/C2OC(=O)c3c2cccc3)
cc1
InChI:   InChI=1/C24H17ClN2O5/c25-14-8-10-16(11-9-14)27-23(30)21(29)19(20(28)13-4-3-5-15(26)12-13)22-17-6-1-2-7-18(17)24(31)32-22/h1-12,22,29H,26H2,(H,27,30)/b21-19+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.862 g/mol  logS: -6.62935  SlogP: 4.5629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0977464  Sterimol/B1: 2.25629  Sterimol/B2: 3.41271  Sterimol/B3: 5.43268
  Sterimol/B4: 9.04508  Sterimol/L: 18.7419 
 
 Surface and Volume Properties
  Accessible surface: 680.801  Positive charged surface: 338.451  Negative charged surface: 342.35  Volume: 395.375
  Hydrophobic surface: 490.012  Hydrophilic surface: 190.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs03931586
SIAL-ZINC05397727