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PUBCHEM-ZINC04655092

 MMsINC code: MMs03147488
Type: Neutral
Formula: C13H16N2O8S
SMILES:   S1C2N(C(=O)C2C(O)C)C(C(OCOC(=O)C)=O)=C1COC(=O)N
InChI:   InChI=1/C13H16N2O8S/c1-5(16)8-10(18)15-9(12(19)23-4-22-6(2)17)7(24-11(8)15)3-21-13(14)20/h5,8,11,16H,3-4H2,1-2H3,(H2,14,20)/t5-,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.343 g/mol  logS: -2.23006  SlogP: -0.7308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210259  Sterimol/B1: 2.31146  Sterimol/B2: 2.53349  Sterimol/B3: 5.12442
  Sterimol/B4: 9.2009  Sterimol/L: 13.7666 
 
 Surface and Volume Properties
  Accessible surface: 565.934  Positive charged surface: 339.215  Negative charged surface: 188.315  Volume: 292.5
  Hydrophobic surface: 249.721  Hydrophilic surface: 316.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.