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PUBCHEM-ZINC01132218

 MMsINC code: MMs02776437
Type: Neutral
Formula: C28H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C)c1ccc(cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
)C
InChI:   InChI=1/C28H26N2O4S/c1-21-8-10-22(11-9-21)20-30(35(2,32)33)25-16-12-23(13-17-25)28(31)29-24-14-18-27(19-15-24)34-26-6-4-3-5-7-26/h3-19H,20H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.592 g/mol  logS: -7.29296  SlogP: 6.27222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558747  Sterimol/B1: 2.09833  Sterimol/B2: 3.86828  Sterimol/B3: 5.19332
  Sterimol/B4: 9.61892  Sterimol/L: 22.0243 
 
 Surface and Volume Properties
  Accessible surface: 785.016  Positive charged surface: 424.989  Negative charged surface: 360.027  Volume: 461.125
  Hydrophobic surface: 676.096  Hydrophilic surface: 108.92
 
 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.