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PUBCHEM-ZINC04019019

 MMsINC code: MMs03087389
Type: Neutral
Formula: C24H26N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC(O)c1ccccc1)c1cc(cc(c1)C)C)c1ccccc1
InChI:   InChI=1/C24H26N2O4S/c1-18-13-19(2)15-21(14-18)26(31(29,30)22-11-7-4-8-12-22)17-24(28)25-16-23(27)20-9-5-3-6-10-20/h3-15,23,27H,16-17H2,1-2H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.548 g/mol  logS: -5.80807  SlogP: 3.44404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978201  Sterimol/B1: 2.15366  Sterimol/B2: 3.6997  Sterimol/B3: 6.81307
  Sterimol/B4: 9.76202  Sterimol/L: 18.8282 
 
 Surface and Volume Properties
  Accessible surface: 738.23  Positive charged surface: 428.254  Negative charged surface: 309.976  Volume: 418
  Hydrophobic surface: 618.407  Hydrophilic surface: 119.823
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.