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ENAMINE-ZINC03284857

MMsINC code: MMs01349970

Type: Neutral
Formula: C18H20N2O4S
SMILES:   s1c(ccc1C)C(=O)NCC(OCC(=O)NCCc1ccccc1)=O
InChI:   InChI=1/C18H20N2O4S/c1-13-7-8-15(25-13)18(23)20-11-17(22)24-12-16(21)19-10-9-14-5-3-2-4-6-14/h2-8H,9-12H2,1H3,(H,19,21)(H,20,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -4.06118  SlogP: 1.68839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0168358  Sterimol/B1: 2.3492  Sterimol/B2: 3.61744  Sterimol/B3: 3.61817
  Sterimol/B4: 6.25706  Sterimol/L: 23.7157 
 
 Surface and Volume Properties
  Accessible surface: 668.503  Positive charged surface: 387.9  Negative charged surface: 280.603  Volume: 340
  Hydrophobic surface: 523.646  Hydrophilic surface: 144.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.