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CHEMDIV-ZINC01440607

 MMsINC code: MMs00865782
Type: Neutral
Formula: C28H26N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(cc1C)C)cccc2)c1cc2c(cc1)cccc
2
InChI:   InChI=1/C28H26N2O3S/c1-19-11-14-26(20(2)15-19)29-28(31)27-17-23-9-5-6-10-24(23)18-30(27)34(32,33)25-13-12-21-7-3-4-8-22(21)16-25/h3-16,27H,17-18H2,1-2H3,(H,29,31)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.593 g/mol  logS: -7.75891  SlogP: 5.47731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142331  Sterimol/B1: 3.82335  Sterimol/B2: 5.70038  Sterimol/B3: 5.91939
  Sterimol/B4: 7.20573  Sterimol/L: 16.4407 
 
 Surface and Volume Properties
  Accessible surface: 723.243  Positive charged surface: 405.655  Negative charged surface: 308.759  Volume: 441.625
  Hydrophobic surface: 670.209  Hydrophilic surface: 53.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.