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ENAMINE-ZINC03580157

 MMsINC code: MMs01517162
Type: Neutral
Formula: C23H28N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)NC(CC)CC)=O)c(OC)cc1
InChI:   InChI=1/C23H28N2O6S/c1-4-17(5-2)24-22(26)15-31-23(27)19-14-18(10-11-21(19)30-3)32(28,29)25-13-12-16-8-6-7-9-20(16)25/h6-11,14,17H,4-5,12-13,15H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.551 g/mol  logS: -4.96881  SlogP: 2.90817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110606  Sterimol/B1: 2.51836  Sterimol/B2: 6.37179  Sterimol/B3: 6.84226
  Sterimol/B4: 8.08758  Sterimol/L: 16.2914 
 
 Surface and Volume Properties
  Accessible surface: 747.391  Positive charged surface: 509.175  Negative charged surface: 238.216  Volume: 428.5
  Hydrophobic surface: 593.693  Hydrophilic surface: 153.698
 
 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.