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CHEMBRIDGE-ZINC01165436

 MMsINC code: MMs00677626
Type: Tautomer
Formula: C24H18ClNO5S
SMILES:   Clc1ccccc1C\1N(C(=O)C(=O)/C/1=C(\O)/c1sccc1)c1ccc(cc1)C(OCC)
=O
InChI:   InChI=1/C24H18ClNO5S/c1-2-31-24(30)14-9-11-15(12-10-14)26-20(16-6-3-4-7-17(16)25)19(22(28)23(26)29)21(27)18-8-5-13-32-18/h3-13,20,27H,2H2,1H3/b21-19+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=131.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.929 g/mol  logS: -6.93636  SlogP: 5.3  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0657216  Sterimol/B1: 3.06527  Sterimol/B2: 5.07287  Sterimol/B3: 5.66725
  Sterimol/B4: 5.80902  Sterimol/L: 20.2636 
 
 Surface and Volume Properties
  Accessible surface: 692.518  Positive charged surface: 366.955  Negative charged surface: 325.562  Volume: 404.875
  Hydrophobic surface: 542.752  Hydrophilic surface: 149.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00677624
CHEMBRIDGE-ZINC01165436