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PUBCHEM-ZINC05410863

 MMsINC code: MMs03260333
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.466 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: 0.0629357  Sterimol/B1: 2.80492  Sterimol/B2: 3.39496  Sterimol/B3: 3.93414
  Sterimol/B4: 4.13658  Sterimol/L: 15.3942 
 
 Surface and Volume Properties
  Accessible surface: 474.358  Positive charged surface: 316.065  Negative charged surface: 158.294  Volume: 216.25
  Hydrophobic surface: 154.241  Hydrophilic surface: 320.117
 
 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.