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ENAMINE-ZINC03552382

 MMsINC code: MMs01504295
Type: Neutral
Formula: C24H32N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1c(cccc1C(C)C)C(C)C
InChI:   InChI=1/C24H32N2O4S/c1-16(2)20-7-6-8-21(17(3)4)23(20)25-24(27)19-10-9-18(5)22(15-19)31(28,29)26-11-13-30-14-12-26/h6-10,15-17H,11-14H2,1-5H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.596 g/mol  logS: -6.1022  SlogP: 4.51502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649839  Sterimol/B1: 2.747  Sterimol/B2: 3.20611  Sterimol/B3: 4.97822
  Sterimol/B4: 8.50974  Sterimol/L: 18.0974 
 
 Surface and Volume Properties
  Accessible surface: 715.115  Positive charged surface: 465.308  Negative charged surface: 249.807  Volume: 429
  Hydrophobic surface: 553.166  Hydrophilic surface: 161.949
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.