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ENAMINE-ZINC04807203

 MMsINC code: MMs01552298
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C18H20N2O4S/c1-12-9-19(10-13(2)24-12)17(21)11-20-15-7-3-5-14-6-4-8-16(18(14)15)25(20,22)23/h3-8,12-13H,9-11H2,1-2H3/t12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -4.36716  SlogP: 1.9843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12872  Sterimol/B1: 2.24437  Sterimol/B2: 3.09096  Sterimol/B3: 6.42833
  Sterimol/B4: 6.59022  Sterimol/L: 15.8663 
 
 Surface and Volume Properties
  Accessible surface: 581.798  Positive charged surface: 344.298  Negative charged surface: 227.665  Volume: 321.375
  Hydrophobic surface: 441.554  Hydrophilic surface: 140.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.