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ENAMINE-ZINC03219577

 MMsINC code: MMs01312546
Type: Neutral
Formula: C23H28N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(OCC(=O)Nc1c(cccc1CC)CC)=O
InChI:   InChI=1/C23H28N2O6S/c1-3-17-6-5-7-18(4-2)22(17)24-21(26)16-31-23(27)19-8-10-20(11-9-19)32(28,29)25-12-14-30-15-13-25/h5-11H,3-4,12-16H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.551 g/mol  logS: -5.31946  SlogP: 2.62774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766321  Sterimol/B1: 2.52086  Sterimol/B2: 4.83367  Sterimol/B3: 4.87614
  Sterimol/B4: 8.99122  Sterimol/L: 20.122 
 
 Surface and Volume Properties
  Accessible surface: 751.601  Positive charged surface: 484.99  Negative charged surface: 266.611  Volume: 423.875
  Hydrophobic surface: 574.729  Hydrophilic surface: 176.872
 
 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.