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NCID-ZINC01691085

 MMsINC code: MMs02323236
Type: Neutral
Formula: C4H9NO5S
SMILES:   S(=O)(=O)(NC(C(O)=O)CO)C
InChI:   InChI=1/C4H9NO5S/c1-11(9,10)5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.33264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.184 g/mol  logS: 0.8077  SlogP: -2.0189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181895  Sterimol/B1: 2.6018  Sterimol/B2: 3.34802  Sterimol/B3: 3.36969
  Sterimol/B4: 4.21006  Sterimol/L: 10.31 
 
 Surface and Volume Properties
  Accessible surface: 334.888  Positive charged surface: 185.79  Negative charged surface: 149.099  Volume: 138
  Hydrophobic surface: 108.712  Hydrophilic surface: 226.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02323237
NCID-ZINC01691085