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CHEMDIV-ZINC03047735

 MMsINC code: MMs00907912
Type: Neutral
Formula: C26H26N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2c(oc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2C)cc
1
InChI:   InChI=1/C26H26N2O5S/c1-4-28(5-2)34(30,31)22-15-16-24-23(17-22)18(3)25(33-24)26(29)27-19-11-13-21(14-12-19)32-20-9-7-6-8-10-20/h6-17H,4-5H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.569 g/mol  logS: -7.46428  SlogP: 5.81632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028292  Sterimol/B1: 2.20235  Sterimol/B2: 2.43909  Sterimol/B3: 5.67456
  Sterimol/B4: 6.54675  Sterimol/L: 24.0598 
 
 Surface and Volume Properties
  Accessible surface: 769.77  Positive charged surface: 450.828  Negative charged surface: 314.941  Volume: 447.25
  Hydrophobic surface: 631.144  Hydrophilic surface: 138.626
 
 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.