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IBS-ZINC01464376

 MMsINC code: MMs01769693
Type: Tautomer
Formula: C22H18N2O3S
SMILES:   s1cccc1C(=O)C1C(N(C(=O)C1=O)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/h3-12,18-19H,1-2H3/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=84.1807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.463 g/mol  logS: -5.2319  SlogP: 4.01154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137954  Sterimol/B1: 2.27923  Sterimol/B2: 2.90894  Sterimol/B3: 4.79974
  Sterimol/B4: 9.76173  Sterimol/L: 15.8328 
 
 Surface and Volume Properties
  Accessible surface: 597.221  Positive charged surface: 327.698  Negative charged surface: 269.523  Volume: 357.75
  Hydrophobic surface: 490.99  Hydrophilic surface: 106.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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