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ENAMINE-ZINC03384485

 MMsINC code: MMs01409404
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1c(ccc1C)C(OCC(=O)N(CCC#N)c1ccc(cc1)C)=O
InChI:   InChI=1/C18H18N2O3S/c1-13-4-7-15(8-5-13)20(11-3-10-19)17(21)12-23-18(22)16-9-6-14(2)24-16/h4-9H,3,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -4.51032  SlogP: 3.46862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415978  Sterimol/B1: 2.50251  Sterimol/B2: 3.39542  Sterimol/B3: 3.8497
  Sterimol/B4: 10.0495  Sterimol/L: 18.0912 
 
 Surface and Volume Properties
  Accessible surface: 628.206  Positive charged surface: 339.018  Negative charged surface: 289.188  Volume: 326.5
  Hydrophobic surface: 477.358  Hydrophilic surface: 150.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.