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IBS-ZINC01896822

 MMsINC code: MMs01780059
Type: Tautomer
Formula: C24H20N2O7S
SMILES:   S(=O)(=O)(N)c1ccc(N2C(\C(=C(/O)\c3ccccc3)\C(=O)C2=O)c2cc(OC)
c(O)cc2)cc1
InChI:   InChI=1/C24H20N2O7S/c1-33-19-13-15(7-12-18(19)27)21-20(22(28)14-5-3-2-4-6-14)23(29)24(30)26(21)16-8-10-17(11-9-16)34(25,31)32/h2-13,21,27-28H,1H3,(H2,25,31,32)/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.497 g/mol  logS: -5.6015  SlogP: 2.77  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.293107  Sterimol/B1: 2.51311  Sterimol/B2: 4.27914  Sterimol/B3: 6.31735
  Sterimol/B4: 8.32044  Sterimol/L: 16.0329 
 
 Surface and Volume Properties
  Accessible surface: 678.397  Positive charged surface: 391.655  Negative charged surface: 286.742  Volume: 409.5
  Hydrophobic surface: 378.907  Hydrophilic surface: 299.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Parent related molecule:


MMs01780055
IBS-ZINC01896822