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PUBCHEM-ZINC02875236

 MMsINC code: MMs02950220
Type: Neutral
Formula: C24H26N2O4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(C)c(OCC(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C24H26N2O4S/c1-19-16-22(31(28,29)26-17-21-10-6-3-7-11-21)12-13-23(19)30-18-24(27)25-15-14-20-8-4-2-5-9-20/h2-13,16,26H,14-15,17-18H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.548 g/mol  logS: -5.20355  SlogP: 3.47759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423421  Sterimol/B1: 2.22557  Sterimol/B2: 2.4787  Sterimol/B3: 6.36352
  Sterimol/B4: 8.16773  Sterimol/L: 23.7356 
 
 Surface and Volume Properties
  Accessible surface: 774.456  Positive charged surface: 446.715  Negative charged surface: 327.741  Volume: 419.75
  Hydrophobic surface: 636.952  Hydrophilic surface: 137.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.