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CHEMDIV-ZINC06794084

 MMsINC code: MMs01024655
Type: Neutral
Formula: C24H24N2O3S
SMILES:   s1cccc1CCNCc1c2c(n(Cc3ccc(OC)cc3)c1C(O)=O)cccc2
InChI:   InChI=1/C24H24N2O3S/c1-29-18-10-8-17(9-11-18)16-26-22-7-3-2-6-20(22)21(23(26)24(27)28)15-25-13-12-19-5-4-14-30-19/h2-11,14,25H,12-13,15-16H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -4.88593  SlogP: 5.32297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578023  Sterimol/B1: 2.1564  Sterimol/B2: 3.96213  Sterimol/B3: 5.99884
  Sterimol/B4: 7.34139  Sterimol/L: 20.7954 
 
 Surface and Volume Properties
  Accessible surface: 706.895  Positive charged surface: 432.924  Negative charged surface: 269.453  Volume: 404.625
  Hydrophobic surface: 599.038  Hydrophilic surface: 107.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.