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CHEMDIV-ZINC06794779

 MMsINC code: MMs01024901
Type: Neutral
Formula: C24H24N2O3S
SMILES:   s1cccc1CCNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cc(OC)cc2
InChI:   InChI=1/C24H24N2O3S/c1-29-18-9-10-20-21(15-25-12-11-19-8-5-13-30-19)23(24(27)28)26(22(20)14-18)16-17-6-3-2-4-7-17/h2-10,13-14,25H,11-12,15-16H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6491 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: 0.0471254  Sterimol/B1: 2.21072  Sterimol/B2: 3.65201  Sterimol/B3: 3.67825
  Sterimol/B4: 11.3703  Sterimol/L: 19.0751 
 
 Surface and Volume Properties
  Accessible surface: 711.084  Positive charged surface: 431.444  Negative charged surface: 274.918  Volume: 404.125
  Hydrophobic surface: 604.295  Hydrophilic surface: 106.789
 
 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.