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PUBCHEM-ZINC05592164

 MMsINC code: MMs03316334
Type: Neutral
Formula: C6H14N2O4S
SMILES:   S(=O)(=O)(N(C)C)NCC(OCC)=O
InChI:   InChI=1/C6H14N2O4S/c1-4-12-6(9)5-7-13(10,11)8(2)3/h7H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.0001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.254 g/mol  logS: 0.09275  SlogP: -1.0545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0756482  Sterimol/B1: 2.916  Sterimol/B2: 3.18502  Sterimol/B3: 4.29112
  Sterimol/B4: 4.68865  Sterimol/L: 13.7995 
 
 Surface and Volume Properties
  Accessible surface: 413.21  Positive charged surface: 301.428  Negative charged surface: 111.782  Volume: 184
  Hydrophobic surface: 263.477  Hydrophilic surface: 149.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.