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ENAMINE-ZINC03349243

 MMsINC code: MMs01388473
Type: Neutral
Formula: C28H28N2O3S
SMILES:   S(=O)(=O)(N(CCC(=O)NCc1ccccc1)c1cc(cc(c1)C)C)c1cc2c(cc1)cccc
2
InChI:   InChI=1/C28H28N2O3S/c1-21-16-22(2)18-26(17-21)30(15-14-28(31)29-20-23-8-4-3-5-9-23)34(32,33)27-13-12-24-10-6-7-11-25(24)19-27/h3-13,16-19H,14-15,20H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.609 g/mol  logS: -7.77041  SlogP: 5.62484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421576  Sterimol/B1: 2.26262  Sterimol/B2: 2.39848  Sterimol/B3: 5.44249
  Sterimol/B4: 10.3609  Sterimol/L: 21.3965 
 
 Surface and Volume Properties
  Accessible surface: 779.985  Positive charged surface: 427.482  Negative charged surface: 341.063  Volume: 455.875
  Hydrophobic surface: 680.085  Hydrophilic surface: 99.9
 
 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.