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PUBCHEM-ZINC02947441

 MMsINC code: MMs02964639
Type: Neutral
Formula: C24H26N2O5S
SMILES:   S=C1NC(=O)C(=Cc2cc(OC)c(OCCOc3ccc(cc3)C(C)(C)C)cc2)C(=O)N1
InChI:   InChI=1/C24H26N2O5S/c1-24(2,3)16-6-8-17(9-7-16)30-11-12-31-19-10-5-15(14-20(19)29-4)13-18-21(27)25-23(32)26-22(18)28/h5-10,13-14H,11-12H2,1-4H3,(H2,25,26,27,28,32)

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Potential Energy
Epot(MMFF94)=110.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.547 g/mol  logS: -8.02944  SlogP: 3.3648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275889  Sterimol/B1: 2.25832  Sterimol/B2: 4.82833  Sterimol/B3: 4.87285
  Sterimol/B4: 6.39579  Sterimol/L: 23.2772 
 
 Surface and Volume Properties
  Accessible surface: 766.047  Positive charged surface: 483.71  Negative charged surface: 282.337  Volume: 425.75
  Hydrophobic surface: 492.781  Hydrophilic surface: 273.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.