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PUBCHEM-ZINC00739907

 MMsINC code: MMs02735034
Type: Neutral
Formula: C26H28N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(OC)cc1)CCc1c2cc(OC)ccc2[nH]c1)c1ccc(cc1)C
InChI:   InChI=1/C26H28N2O4S/c1-19-4-11-24(12-5-19)33(29,30)28(18-20-6-8-22(31-2)9-7-20)15-14-21-17-27-26-13-10-23(32-3)16-25(21)26/h4-13,16-17,27H,14-15,18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.586 g/mol  logS: -5.76029  SlogP: 5.19349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127814  Sterimol/B1: 2.22726  Sterimol/B2: 4.1006  Sterimol/B3: 5.62671
  Sterimol/B4: 11.7968  Sterimol/L: 18.527 
 
 Surface and Volume Properties
  Accessible surface: 755.039  Positive charged surface: 477.265  Negative charged surface: 272.67  Volume: 445.875
  Hydrophobic surface: 636.345  Hydrophilic surface: 118.694
 
 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.