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PUBCHEM-ZINC05410856

 MMsINC code: MMs03260332
Type: Neutral
Formula: C8H16N2O5S
SMILES:   S(=O)(CCC(N)C(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C8H16N2O5S/c9-5(7(11)12)1-3-16(15)4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6+,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.291 g/mol  logS: 0.37087  SlogP: -1.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035191  Sterimol/B1: 2.55654  Sterimol/B2: 3.24574  Sterimol/B3: 3.35788
  Sterimol/B4: 4.11173  Sterimol/L: 15.4351 
 
 Surface and Volume Properties
  Accessible surface: 476.715  Positive charged surface: 324.798  Negative charged surface: 151.917  Volume: 217.5
  Hydrophobic surface: 157.644  Hydrophilic surface: 319.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.