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ENAMINE-ZINC03500145

 MMsINC code: MMs01476355
Type: Neutral
Formula: C18H18N2O4S
SMILES:   s1cc(nc1C)COC(=O)c1cc2c(cc1)C(=O)N(CCCC)C2=O
InChI:   InChI=1/C18H18N2O4S/c1-3-4-7-20-16(21)14-6-5-12(8-15(14)17(20)22)18(23)24-9-13-10-25-11(2)19-13/h5-6,8,10H,3-4,7,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -4.1434  SlogP: 3.47102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233029  Sterimol/B1: 2.05035  Sterimol/B2: 3.97708  Sterimol/B3: 4.28008
  Sterimol/B4: 4.64419  Sterimol/L: 21.9126 
 
 Surface and Volume Properties
  Accessible surface: 632.54  Positive charged surface: 365.223  Negative charged surface: 267.317  Volume: 329.5
  Hydrophobic surface: 475.345  Hydrophilic surface: 157.195
 
 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.