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PUBCHEM-ZINC01051011

 MMsINC code: MMs02761225
Type: Neutral
Formula: C18H22N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCOCC1)CC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H22N2O4S/c1-2-20(14-18(21)19-9-11-24-12-10-19)25(22,23)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13H,2,9-12,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.45 g/mol  logS: -3.86159  SlogP: 1.7092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681693  Sterimol/B1: 2.26223  Sterimol/B2: 2.46697  Sterimol/B3: 5.51619
  Sterimol/B4: 7.15812  Sterimol/L: 17.2986 
 
 Surface and Volume Properties
  Accessible surface: 587.654  Positive charged surface: 374.282  Negative charged surface: 204.752  Volume: 333.625
  Hydrophobic surface: 479.007  Hydrophilic surface: 108.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.