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ENAMINE-ZINC03433771

 MMsINC code: MMs01439167
Type: Neutral
Formula: C24H30N2O5S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1)C(OCC(=O)N(C(C)C)C(C)C)
=O
InChI:   InChI=1/C24H30N2O5S/c1-17(2)26(18(3)4)23(27)16-31-24(28)20-10-7-11-22(14-20)32(29,30)25-13-12-19-8-5-6-9-21(19)15-25/h5-11,14,17-18H,12-13,15-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.579 g/mol  logS: -5.00736  SlogP: 3.50217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508455  Sterimol/B1: 3.00864  Sterimol/B2: 3.11739  Sterimol/B3: 5.92117
  Sterimol/B4: 7.37441  Sterimol/L: 21.9097 
 
 Surface and Volume Properties
  Accessible surface: 748.507  Positive charged surface: 433.825  Negative charged surface: 314.682  Volume: 429.25
  Hydrophobic surface: 553.436  Hydrophilic surface: 195.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.