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PUBCHEM-ZINC01064685

 MMsINC code: MMs02763148
Type: Neutral
Formula: C22H25N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C22H25N3O6S/c1-16(26)17-6-5-7-18(14-17)25(32(2,29)30)15-21(27)23-20-9-4-3-8-19(20)22(28)24-10-12-31-13-11-24/h3-9,14H,10-13,15H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.523 g/mol  logS: -3.93876  SlogP: 1.7663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138024  Sterimol/B1: 2.4205  Sterimol/B2: 2.80309  Sterimol/B3: 6.38389
  Sterimol/B4: 10.6591  Sterimol/L: 16.3788 
 
 Surface and Volume Properties
  Accessible surface: 700.895  Positive charged surface: 435.74  Negative charged surface: 265.155  Volume: 411.75
  Hydrophobic surface: 550.157  Hydrophilic surface: 150.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.