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ENAMINE-ZINC03354720

 MMsINC code: MMs01391919
Type: Neutral
Formula: C23H20N2O6S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)COc2ccc(cc2)C(=O)c2ccccc2)cc1
InChI:   InChI=1/C23H20N2O6S/c1-16(26)25-32(29,30)21-13-9-19(10-14-21)24-22(27)15-31-20-11-7-18(8-12-20)23(28)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.487 g/mol  logS: -5.93704  SlogP: 2.7599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226541  Sterimol/B1: 2.26742  Sterimol/B2: 4.12771  Sterimol/B3: 4.65729
  Sterimol/B4: 5.983  Sterimol/L: 24.3301 
 
 Surface and Volume Properties
  Accessible surface: 740.744  Positive charged surface: 391.43  Negative charged surface: 349.314  Volume: 398.625
  Hydrophobic surface: 540.816  Hydrophilic surface: 199.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.