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IBS-ZINC01464366

 MMsINC code: MMs01769656
Type: Tautomer
Formula: C24H22N2O3S
SMILES:   s1cccc1/C(/O)=C/1\C(N(C(=O)C\1=O)c1nc(ccc1)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H22N2O3S/c1-14(2)16-9-11-17(12-10-16)21-20(22(27)18-7-5-13-30-18)23(28)24(29)26(21)19-8-4-6-15(3)25-19/h4-14,21,27H,1-3H3/b22-20+/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -6.364  SlogP: 5.29672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159769  Sterimol/B1: 2.48578  Sterimol/B2: 2.62954  Sterimol/B3: 5.37508
  Sterimol/B4: 11.595  Sterimol/L: 15.9513 
 
 Surface and Volume Properties
  Accessible surface: 672.334  Positive charged surface: 392.19  Negative charged surface: 280.145  Volume: 395.375
  Hydrophobic surface: 530.814  Hydrophilic surface: 141.52
 
 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: 1
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MMs01769654
IBS-ZINC01464366