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IBS-ZINC01464376

 MMsINC code: MMs01769692
Type: Tautomer
Formula: C22H18N2O3S
SMILES:   s1cccc1C(=O)C=1C(N(C(=O)C=1O)c1nc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H18N2O3S/c1-13-8-10-15(11-9-13)19-18(20(25)16-6-4-12-28-16)21(26)22(27)24(19)17-7-3-5-14(2)23-17/h3-12,19,26H,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=77.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.463 g/mol  logS: -5.33356  SlogP: 4.63834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210187  Sterimol/B1: 1.969  Sterimol/B2: 4.167  Sterimol/B3: 4.97948
  Sterimol/B4: 9.69427  Sterimol/L: 16.1744 
 
 Surface and Volume Properties
  Accessible surface: 632.699  Positive charged surface: 338.766  Negative charged surface: 293.933  Volume: 362.5
  Hydrophobic surface: 517.871  Hydrophilic surface: 114.828
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01769691
IBS-ZINC01464376