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PUBCHEM-ZINC03172741

 MMsINC code: MMs03004994
Type: Neutral
Formula: C11H16N2O4S
SMILES:   S(=O)(=O)(NC(C(OCC)=O)C)c1ccc(N)cc1
InChI:   InChI=1/C11H16N2O4S/c1-3-17-11(14)8(2)13-18(15,16)10-6-4-9(12)5-7-10/h4-8,13H,3,12H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -2.00633  SlogP: 0.4987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14341  Sterimol/B1: 2.19808  Sterimol/B2: 3.5117  Sterimol/B3: 3.84268
  Sterimol/B4: 7.21714  Sterimol/L: 13.0197 
 
 Surface and Volume Properties
  Accessible surface: 490.038  Positive charged surface: 300.685  Negative charged surface: 189.352  Volume: 242.25
  Hydrophobic surface: 281.512  Hydrophilic surface: 208.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.