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PUBCHEM-ZINC02838092

 MMsINC code: MMs02934567
Type: Neutral
Formula: C28H34N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NCCOc1ccccc1C(C)C)c1cc(C)c(cc1)C
)C
InChI:   InChI=1/C28H34N2O4S/c1-20(2)26-8-6-7-9-27(26)34-17-16-29-28(31)24-13-11-23(12-14-24)19-30(35(5,32)33)25-15-10-21(3)22(4)18-25/h6-15,18,20H,16-17,19H2,1-5H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.656 g/mol  logS: -7.19594  SlogP: 5.46824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085803  Sterimol/B1: 2.13998  Sterimol/B2: 3.11198  Sterimol/B3: 5.47678
  Sterimol/B4: 10.9125  Sterimol/L: 18.8567 
 
 Surface and Volume Properties
  Accessible surface: 810.964  Positive charged surface: 504.858  Negative charged surface: 306.106  Volume: 486.125
  Hydrophobic surface: 681.934  Hydrophilic surface: 129.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.