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ENAMINE-ZINC03428531

 MMsINC code: MMs01436054
Type: Neutral
Formula: C22H21N3O6S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCC(=O)NC(=O)c1n(ccc1)C)=O
InChI:   InChI=1/C22H21N3O6S/c1-25-12-6-11-19(25)21(27)24-20(26)15-31-22(28)17-9-5-10-18(13-17)32(29,30)23-14-16-7-3-2-4-8-16/h2-13,23H,14-15H2,1H3,(H,24,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.491 g/mol  logS: -4.19042  SlogP: 2.2426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411354  Sterimol/B1: 3.18768  Sterimol/B2: 5.1442  Sterimol/B3: 5.49316
  Sterimol/B4: 5.81187  Sterimol/L: 22.3437 
 
 Surface and Volume Properties
  Accessible surface: 756.644  Positive charged surface: 417.342  Negative charged surface: 339.302  Volume: 403.75
  Hydrophobic surface: 534.819  Hydrophilic surface: 221.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.