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ENAMINE-ZINC03487295

 MMsINC code: MMs01469156
Type: Neutral
Formula: C26H28N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(OCC(=O)NCCc1ccc(OC)cc1
)=O
InChI:   InChI=1/C26H28N2O6S/c1-19-7-11-22(12-8-19)28(2)35(31,32)24-6-4-5-21(17-24)26(30)34-18-25(29)27-16-15-20-9-13-23(33-3)14-10-20/h4-14,17H,15-16,18H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.584 g/mol  logS: -6.03027  SlogP: 3.34439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356284  Sterimol/B1: 1.969  Sterimol/B2: 3.76028  Sterimol/B3: 4.21
  Sterimol/B4: 10.5598  Sterimol/L: 23.8864 
 
 Surface and Volume Properties
  Accessible surface: 839.239  Positive charged surface: 538.939  Negative charged surface: 300.3  Volume: 464.375
  Hydrophobic surface: 688.502  Hydrophilic surface: 150.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.