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PUBCHEM-ZINC06155711

 MMsINC code: MMs03567590
Type: Neutral
Formula: C19H30N2O6S
SMILES:   S(=O)(=O)(NCCC(OCC(=O)N(C(C)C)C(C)C)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C19H30N2O6S/c1-6-26-16-7-9-17(10-8-16)28(24,25)20-12-11-19(23)27-13-18(22)21(14(2)3)15(4)5/h7-10,14-15,20H,6,11-13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.523 g/mol  logS: -3.26596  SlogP: 1.9423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0457762  Sterimol/B1: 2.38109  Sterimol/B2: 3.45164  Sterimol/B3: 4.63008
  Sterimol/B4: 9.9436  Sterimol/L: 20.0721 
 
 Surface and Volume Properties
  Accessible surface: 733.788  Positive charged surface: 466.912  Negative charged surface: 266.875  Volume: 392.625
  Hydrophobic surface: 486.891  Hydrophilic surface: 246.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.