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PUBCHEM-ZINC04760709

MMsINC code: MMs03167136

Type: Ionized
Formula: C19H27N2O5S-
SMILES:   S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(CC(C)C)C(=O)[O-])C
InChI:   InChI=1/C19H28N2O5S/c1-13(2)11-16(18(23)24)20-17(22)15(9-10-27-3)21-19(25)26-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/p-1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.5 g/mol  logS: -4.78976  SlogP: 1.5817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12233  Sterimol/B1: 2.51932  Sterimol/B2: 4.44376  Sterimol/B3: 7.35727
  Sterimol/B4: 8.56491  Sterimol/L: 17.1892 
 
 Surface and Volume Properties
  Accessible surface: 719.242  Positive charged surface: 419.399  Negative charged surface: 299.843  Volume: 382.375
  Hydrophobic surface: 479.34  Hydrophilic surface: 239.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03167135
PUBCHEM-ZINC04760709