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PUBCHEM-ZINC06420042

 MMsINC code: MMs03721674
Type: Tautomer
Formula: C24H21NO4S
SMILES:   s1cccc1C1N(Cc2ccccc2)C(=O)C(=O)C1C(=O)c1cc(OCC)ccc1
InChI:   InChI=1/C24H21NO4S/c1-2-29-18-11-6-10-17(14-18)22(26)20-21(19-12-7-13-30-19)25(24(28)23(20)27)15-16-8-4-3-5-9-16/h3-14,20-21H,2,15H2,1H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.501 g/mol  logS: -5.7131  SlogP: 4.6604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650816  Sterimol/B1: 2.96028  Sterimol/B2: 5.06795  Sterimol/B3: 5.37259
  Sterimol/B4: 5.69859  Sterimol/L: 19.7214 
 
 Surface and Volume Properties
  Accessible surface: 652.208  Positive charged surface: 365.146  Negative charged surface: 287.061  Volume: 388
  Hydrophobic surface: 517.3  Hydrophilic surface: 134.908
 
 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:


MMs03721672
PUBCHEM-ZINC06420042