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ENAMINE-ZINC04924797

 MMsINC code: MMs01564929
Type: Neutral
Formula: C18H21NO3S2
SMILES:   s1cccc1/C(=C/c1sccc1)/C(OCC(=O)NC(CC)CC)=O
InChI:   InChI=1/C18H21NO3S2/c1-3-13(4-2)19-17(20)12-22-18(21)15(16-8-6-10-24-16)11-14-7-5-9-23-14/h5-11,13H,3-4,12H2,1-2H3,(H,19,20)/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -4.89379  SlogP: 4.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567582  Sterimol/B1: 2.33218  Sterimol/B2: 3.25956  Sterimol/B3: 5.63781
  Sterimol/B4: 6.31108  Sterimol/L: 17.9762 
 
 Surface and Volume Properties
  Accessible surface: 628.375  Positive charged surface: 371.942  Negative charged surface: 256.433  Volume: 339.25
  Hydrophobic surface: 522.872  Hydrophilic surface: 105.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.