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ENAMINE-ZINC01214692

 MMsINC code: MMs01239127
Type: Neutral
Formula: C16H16N2O6S
SMILES:   S(=O)(=O)(c1ccc(OCC(=O)N)cc1)c1ccc(OCC(=O)N)cc1
InChI:   InChI=1/C16H16N2O6S/c17-15(19)9-23-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)24-10-16(18)20/h1-8H,9-10H2,(H2,17,19)(H2,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.378 g/mol  logS: -4.00731  SlogP: 0.2476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791805  Sterimol/B1: 2.49092  Sterimol/B2: 4.75938  Sterimol/B3: 4.92209
  Sterimol/B4: 6.14587  Sterimol/L: 18.911 
 
 Surface and Volume Properties
  Accessible surface: 605.917  Positive charged surface: 336.859  Negative charged surface: 269.058  Volume: 307.875
  Hydrophobic surface: 307.287  Hydrophilic surface: 298.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.