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PUBCHEM-ZINC05460646

 MMsINC code: MMs03276433
Type: Neutral
Formula: C15H19NO7S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)C(OCC)=O
InChI:   InChI=1/C15H19NO7S/c1-5-21-13(18)9-8(4)10(14(19)22-6-2)24-12(9)16-11(17)15(20)23-7-3/h5-7H2,1-4H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.383 g/mol  logS: -4.01863  SlogP: 1.91152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405616  Sterimol/B1: 2.10345  Sterimol/B2: 2.46429  Sterimol/B3: 4.90643
  Sterimol/B4: 11.5482  Sterimol/L: 16.6932 
 
 Surface and Volume Properties
  Accessible surface: 646.067  Positive charged surface: 413.616  Negative charged surface: 232.451  Volume: 316.25
  Hydrophobic surface: 428.665  Hydrophilic surface: 217.402
 
 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.