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CHEMDIV-ZINC00982797

 MMsINC code: MMs00860868
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(OCC(=O)Nc2cc(ccc2)C(=O)C)cc1
InChI:   InChI=1/C22H26N2O5S/c1-16(25)17-6-5-9-19(14-17)23-22(26)15-29-20-10-12-21(13-11-20)30(27,28)24-18-7-3-2-4-8-18/h5-6,9-14,18,24H,2-4,7-8,15H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -5.05308  SlogP: 3.5177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312109  Sterimol/B1: 3.29265  Sterimol/B2: 4.57438  Sterimol/B3: 4.72227
  Sterimol/B4: 5.94508  Sterimol/L: 20.7731 
 
 Surface and Volume Properties
  Accessible surface: 723.818  Positive charged surface: 439.63  Negative charged surface: 284.188  Volume: 398.125
  Hydrophobic surface: 551.073  Hydrophilic surface: 172.745
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.