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PEAKDALE-ZINC01501808

 MMsINC code: MMs02612415
Type: Neutral
Formula: C24H23N3O5S
SMILES:   S(=O)(=O)(Nc1c2[nH]c(cc2ccc1)C(=O)NCc1ccccc1OC)c1ccc(OC)cc1
InChI:   InChI=1/C24H23N3O5S/c1-31-18-10-12-19(13-11-18)33(29,30)27-20-8-5-7-16-14-21(26-23(16)20)24(28)25-15-17-6-3-4-9-22(17)32-2/h3-14,26-27H,15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.53 g/mol  logS: -5.50433  SlogP: 4.1823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153078  Sterimol/B1: 2.28607  Sterimol/B2: 2.31857  Sterimol/B3: 7.85336
  Sterimol/B4: 8.83069  Sterimol/L: 16.8646 
 
 Surface and Volume Properties
  Accessible surface: 753.913  Positive charged surface: 461.119  Negative charged surface: 287.539  Volume: 422.5
  Hydrophobic surface: 596.309  Hydrophilic surface: 157.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.