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ASINEX-ZINC04453189

 MMsINC code: MMs00337034
Type: Tautomer
Formula: C17H15NO3S
SMILES:   s1cccc1/C(/O)=C/1\C(NC(=O)C\1=O)c1ccc(cc1)CC
InChI:   InChI=1/C17H15NO3S/c1-2-10-5-7-11(8-6-10)14-13(16(20)17(21)18-14)15(19)12-4-3-9-22-12/h3-9,14,19H,2H2,1H3,(H,18,21)/b15-13+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=71.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.377 g/mol  logS: -4.7644  SlogP: 3.11527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118014  Sterimol/B1: 2.79293  Sterimol/B2: 2.82643  Sterimol/B3: 4.71529
  Sterimol/B4: 7.84721  Sterimol/L: 14.7032 
 
 Surface and Volume Properties
  Accessible surface: 529.726  Positive charged surface: 294.214  Negative charged surface: 235.512  Volume: 284.875
  Hydrophobic surface: 374.946  Hydrophilic surface: 154.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00337032
ASINEX-ZINC04453189