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ENAMINE-ZINC03496636

 MMsINC code: MMs01474111
Type: Neutral
Formula: C22H23N3O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)COC(=O)c2ccccc2NCc2occc2)cc1
InChI:   InChI=1/C22H23N3O6S/c1-25(2)32(28,29)18-11-9-16(10-12-18)24-21(26)15-31-22(27)19-7-3-4-8-20(19)23-14-17-6-5-13-30-17/h3-13,23H,14-15H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.507 g/mol  logS: -4.99253  SlogP: 3.2039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313444  Sterimol/B1: 3.84291  Sterimol/B2: 3.96209  Sterimol/B3: 4.56372
  Sterimol/B4: 8.01852  Sterimol/L: 21.0729 
 
 Surface and Volume Properties
  Accessible surface: 756.357  Positive charged surface: 461.478  Negative charged surface: 294.88  Volume: 410
  Hydrophobic surface: 600.911  Hydrophilic surface: 155.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.