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IBS-ZINC01741360

 MMsINC code: MMs01772092
Type: Neutral
Formula: C24H20N2O4S
SMILES:   s1cccc1C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1cc(OCC=C)ccc1
InChI:   InChI=1/C24H20N2O4S/c1-2-11-30-18-8-3-7-17(13-18)21-20(22(27)19-9-5-12-31-19)23(28)24(29)26(21)15-16-6-4-10-25-14-16/h2-10,12-14,20-21H,1,11,15H2/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.5 g/mol  logS: -4.62398  SlogP: 4.2215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203401  Sterimol/B1: 3.13699  Sterimol/B2: 4.82416  Sterimol/B3: 6.49806
  Sterimol/B4: 9.54535  Sterimol/L: 16.4237 
 
 Surface and Volume Properties
  Accessible surface: 699.424  Positive charged surface: 372.01  Negative charged surface: 327.414  Volume: 400.5
  Hydrophobic surface: 519.479  Hydrophilic surface: 179.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01772093
IBS-ZINC01741360


MMs01772095
IBS-ZINC01741360


MMs01772094
IBS-ZINC01741360