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ENAMINE-ZINC03433831

 MMsINC code: MMs01439211
Type: Neutral
Formula: C24H28N2O5S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1)C(OCC(=O)N1CCC(CC1)C)=O
InChI:   InChI=1/C24H28N2O5S/c1-18-9-12-25(13-10-18)23(27)17-31-24(28)20-7-4-8-22(15-20)32(29,30)26-14-11-19-5-2-3-6-21(19)16-26/h2-8,15,18H,9-14,16-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.563 g/mol  logS: -4.96789  SlogP: 3.11527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361427  Sterimol/B1: 2.61708  Sterimol/B2: 2.65893  Sterimol/B3: 5.60098
  Sterimol/B4: 7.87617  Sterimol/L: 22.6085 
 
 Surface and Volume Properties
  Accessible surface: 747.927  Positive charged surface: 475.315  Negative charged surface: 272.612  Volume: 423.5
  Hydrophobic surface: 596.799  Hydrophilic surface: 151.128
 
 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.