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PUBCHEM-ZINC05973249

 MMsINC code: MMs03468760
Type: Neutral
Formula: C19H26N2O4S
SMILES:   S(C=1N(COCCOCCCCC)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C19H26N2O4S/c1-3-4-8-11-24-12-13-25-14-21-18(15(2)17(22)20-19(21)23)26-16-9-6-5-7-10-16/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.493 g/mol  logS: -5.04471  SlogP: 3.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174682  Sterimol/B1: 4.55812  Sterimol/B2: 4.9685  Sterimol/B3: 5.70817
  Sterimol/B4: 6.77506  Sterimol/L: 17.6215 
 
 Surface and Volume Properties
  Accessible surface: 672.699  Positive charged surface: 455.577  Negative charged surface: 217.121  Volume: 365
  Hydrophobic surface: 510.195  Hydrophilic surface: 162.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.