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PUBCHEM-ZINC06420042

 MMsINC code: MMs03721675
Type: Tautomer
Formula: C24H21NO4S
SMILES:   s1cccc1C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(\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/h3-14,21,26H,2,15H2,1H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.501 g/mol  logS: -5.81476  SlogP: 5.1306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109909  Sterimol/B1: 3.47713  Sterimol/B2: 3.70835  Sterimol/B3: 5.90262
  Sterimol/B4: 6.61224  Sterimol/L: 17.7519 
 
 Surface and Volume Properties
  Accessible surface: 646.673  Positive charged surface: 382.355  Negative charged surface: 264.318  Volume: 386.75
  Hydrophobic surface: 524.301  Hydrophilic surface: 122.372
 
 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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Parent related molecule:


MMs03721672
PUBCHEM-ZINC06420042