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IFLAB-ZINC04940577

 MMsINC code: MMs02067902
Type: Neutral
Formula: C15H20N2O6S
SMILES:   S1(=O)(=O)N(CC(=O)N(CCOC)CCOC)C(=O)c2c1cccc2
InChI:   InChI=1/C15H20N2O6S/c1-22-9-7-16(8-10-23-2)14(18)11-17-15(19)12-5-3-4-6-13(12)24(17,20)21/h3-6H,7-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.399 g/mol  logS: -2.17833  SlogP: -0.0475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777691  Sterimol/B1: 2.05753  Sterimol/B2: 3.37305  Sterimol/B3: 3.4894
  Sterimol/B4: 10.4601  Sterimol/L: 14.081 
 
 Surface and Volume Properties
  Accessible surface: 576.49  Positive charged surface: 413.665  Negative charged surface: 162.825  Volume: 311.5
  Hydrophobic surface: 470.172  Hydrophilic surface: 106.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.