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PUBCHEM-ZINC06411517

 MMsINC code: MMs03714717
Type: Neutral
Formula: C8H15NO4S
SMILES:   S(CCN(CC(O)=O)CC(O)=O)CC
InChI:   InChI=1/C8H15NO4S/c1-2-14-4-3-9(5-7(10)11)6-8(12)13/h2-6H2,1H3,(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.277 g/mol  logS: -0.7992  SlogP: 0.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782079  Sterimol/B1: 2.85844  Sterimol/B2: 3.22665  Sterimol/B3: 3.52047
  Sterimol/B4: 5.30876  Sterimol/L: 14.3839 
 
 Surface and Volume Properties
  Accessible surface: 437.883  Positive charged surface: 296.611  Negative charged surface: 141.272  Volume: 200
  Hydrophobic surface: 207.458  Hydrophilic surface: 230.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03714718
PUBCHEM-ZINC06411517