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PUBCHEM-ZINC05509086

 MMsINC code: MMs03291159
Type: Neutral
Formula: C5H12N2O4S
SMILES:   S(=O)(=O)(N(C)C)NCCC(O)=O
InChI:   InChI=1/C5H12N2O4S/c1-7(2)12(10,11)6-4-3-5(8)9/h6H,3-4H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-43.5255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.227 g/mol  logS: 0.95037  SlogP: -1.1429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119008  Sterimol/B1: 2.188  Sterimol/B2: 3.62889  Sterimol/B3: 3.94922
  Sterimol/B4: 5.08628  Sterimol/L: 11.9486 
 
 Surface and Volume Properties
  Accessible surface: 375.367  Positive charged surface: 261.63  Negative charged surface: 113.737  Volume: 163
  Hydrophobic surface: 195.963  Hydrophilic surface: 179.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03291160
PUBCHEM-ZINC05509086