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PUBCHEM-ZINC01047132

 MMsINC code: MMs02760674
Type: Neutral
Formula: C26H24N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1c(n(c(C)c1C(OCC)=O)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H24N2O4S/c1-3-32-26(29)23-19(2)28(22-17-11-6-12-18-22)24(20-13-7-4-8-14-20)25(23)33(30,31)27-21-15-9-5-10-16-21/h4-18,27H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.554 g/mol  logS: -6.62532  SlogP: 5.43022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201805  Sterimol/B1: 3.44855  Sterimol/B2: 4.35405  Sterimol/B3: 4.80324
  Sterimol/B4: 7.70734  Sterimol/L: 15.1847 
 
 Surface and Volume Properties
  Accessible surface: 679.149  Positive charged surface: 395.596  Negative charged surface: 283.553  Volume: 429.5
  Hydrophobic surface: 573.412  Hydrophilic surface: 105.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.