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PUBCHEM-ZINC04531043

 MMsINC code: MMs03129786
Type: Ionized
Formula: C14H22NO8S+
SMILES:   S(CC1OC(OC(=O)C)C([NH3+])C(OC(=O)C)C1OC(=O)C)C(=O)C
InChI:   InChI=1/C14H21NO8S/c1-6(16)20-12-10(5-24-9(4)19)23-14(22-8(3)18)11(15)13(12)21-7(2)17/h10-14H,5,15H2,1-4H3/p+1/t10-,11+,12+,13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.395 g/mol  logS: -2.06286  SlogP: -0.972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186391  Sterimol/B1: 2.03922  Sterimol/B2: 2.55642  Sterimol/B3: 6.12489
  Sterimol/B4: 10.3008  Sterimol/L: 15.9004 
 
 Surface and Volume Properties
  Accessible surface: 616.735  Positive charged surface: 381.656  Negative charged surface: 235.079  Volume: 319.125
  Hydrophobic surface: 401.703  Hydrophilic surface: 215.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03129785
PUBCHEM-ZINC04531043