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PUBCHEM-ZINC01138427

 MMsINC code: MMs02777534
Type: Neutral
Formula: C26H30N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C)c1ccc(cc1)C(=O)NCCc1cc(OC)c(OC)cc1)
C
InChI:   InChI=1/C26H30N2O5S/c1-19-5-7-21(8-6-19)18-28(34(4,30)31)23-12-10-22(11-13-23)26(29)27-16-15-20-9-14-24(32-2)25(17-20)33-3/h5-14,17H,15-16,18H2,1-4H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.601 g/mol  logS: -5.61652  SlogP: 4.21729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478665  Sterimol/B1: 2.06584  Sterimol/B2: 3.76222  Sterimol/B3: 5.23019
  Sterimol/B4: 9.90036  Sterimol/L: 21.9555 
 
 Surface and Volume Properties
  Accessible surface: 798.907  Positive charged surface: 521.9  Negative charged surface: 277.007  Volume: 461.625
  Hydrophobic surface: 667.649  Hydrophilic surface: 131.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.