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PUBCHEM-ZINC04795939

 MMsINC code: MMs03172418
Type: Neutral
Formula: C24H29NO4S
SMILES:   S1CC(N(C(=O)CCCCC)C1c1cc(Oc2ccccc2)ccc1)C(OCC)=O
InChI:   InChI=1/C24H29NO4S/c1-3-5-7-15-22(26)25-21(24(27)28-4-2)17-30-23(25)18-11-10-14-20(16-18)29-19-12-8-6-9-13-19/h6,8-14,16,21,23H,3-5,7,15,17H2,1-2H3/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.565 g/mol  logS: -6.71935  SlogP: 5.6604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767138  Sterimol/B1: 2.49381  Sterimol/B2: 4.05581  Sterimol/B3: 4.15461
  Sterimol/B4: 11.1164  Sterimol/L: 19.605 
 
 Surface and Volume Properties
  Accessible surface: 745.799  Positive charged surface: 493.566  Negative charged surface: 252.233  Volume: 420.625
  Hydrophobic surface: 621.349  Hydrophilic surface: 124.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.