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PUBCHEM-ZINC06794715

 MMsINC code: MMs03862411
Type: Neutral
Formula: C8H15NO4S
SMILES:   S(CC(NC(=O)C)C(O)=O)CC(O)C
InChI:   InChI=1/C8H15NO4S/c1-5(10)3-14-4-7(8(12)13)9-6(2)11/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.277 g/mol  logS: -0.88286  SlogP: -0.3103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049961  Sterimol/B1: 2.59794  Sterimol/B2: 3.24956  Sterimol/B3: 4.75089
  Sterimol/B4: 5.17534  Sterimol/L: 13.1858 
 
 Surface and Volume Properties
  Accessible surface: 449.815  Positive charged surface: 292.312  Negative charged surface: 157.503  Volume: 202.625
  Hydrophobic surface: 230.234  Hydrophilic surface: 219.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03862412
PUBCHEM-ZINC06794715