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PUBCHEM-ZINC01142016

 MMsINC code: MMs02778146
Type: Neutral
Formula: C28H26N2O4S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1-c1ccccc1)C)c1ccc(Oc2ccccc2)cc1)
C
InChI:   InChI=1/C28H26N2O4S/c1-21(28(31)29-27-16-10-9-15-26(27)22-11-5-3-6-12-22)30(35(2,32)33)23-17-19-25(20-18-23)34-24-13-7-4-8-14-24/h3-21H,1-2H3,(H,29,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.592 g/mol  logS: -7.83117  SlogP: 5.9391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102767  Sterimol/B1: 2.41443  Sterimol/B2: 4.006  Sterimol/B3: 7.07837
  Sterimol/B4: 8.89724  Sterimol/L: 19.3771 
 
 Surface and Volume Properties
  Accessible surface: 766.194  Positive charged surface: 402.933  Negative charged surface: 359.427  Volume: 458.875
  Hydrophobic surface: 683.351  Hydrophilic surface: 82.843
 
 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.