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CHEMDIV-ZINC03028629

 MMsINC code: MMs00904774
Type: Neutral
Formula: C26H28N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(OCC)=O)Cc1ccc(cc1)C)c1ccc(NC(=O)C)c
c1
InChI:   InChI=1/C26H28N2O5S/c1-4-33-26(30)23-11-9-22(10-12-23)18-28(17-21-7-5-19(2)6-8-21)34(31,32)25-15-13-24(14-16-25)27-20(3)29/h5-16H,4,17-18H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.585 g/mol  logS: -6.22655  SlogP: 5.05402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103443  Sterimol/B1: 2.34771  Sterimol/B2: 2.41416  Sterimol/B3: 6.25087
  Sterimol/B4: 12.9033  Sterimol/L: 17.9698 
 
 Surface and Volume Properties
  Accessible surface: 776.221  Positive charged surface: 460.037  Negative charged surface: 316.183  Volume: 454.625
  Hydrophobic surface: 601.136  Hydrophilic surface: 175.085
 
 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.