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ENAMINE-ZINC03247229

 MMsINC code: MMs01328546
Type: Neutral
Formula: C22H20N2O5S2
SMILES:   s1cccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1
InChI:   InChI=1/C22H20N2O5S2/c25-21(23-14-18-7-4-12-30-18)15-29-22(26)17-6-3-8-19(13-17)31(27,28)24-11-10-16-5-1-2-9-20(16)24/h1-9,12-13H,10-11,14-15H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.543 g/mol  logS: -5.43504  SlogP: 3.23907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407911  Sterimol/B1: 2.5506  Sterimol/B2: 3.87974  Sterimol/B3: 4.5218
  Sterimol/B4: 9.54075  Sterimol/L: 21.22 
 
 Surface and Volume Properties
  Accessible surface: 734.189  Positive charged surface: 390.376  Negative charged surface: 343.813  Volume: 400.625
  Hydrophobic surface: 586.793  Hydrophilic surface: 147.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.