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IBS-ZINC01741360

MMsINC code: MMs01772093

Type: Tautomer
Formula: C24H20N2O4S
SMILES:   s1cccc1C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)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/h2-10,12-14,21,28H,1,11,15H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.5 g/mol  logS: -4.72564  SlogP: 4.8483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.27944  Sterimol/B1: 2.66688  Sterimol/B2: 3.70242  Sterimol/B3: 6.52248
  Sterimol/B4: 9.40159  Sterimol/L: 16.7315 
 
 Surface and Volume Properties
  Accessible surface: 701.02  Positive charged surface: 391.816  Negative charged surface: 309.204  Volume: 401.125
  Hydrophobic surface: 510.271  Hydrophilic surface: 190.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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MMs01772092
IBS-ZINC01741360