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CHEMDIV-ZINC04001660

 MMsINC code: MMs00922146
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1OCC)c1c(noc1C)C
InChI:   InChI=1/C13H16N2O4S/c1-4-18-12-8-6-5-7-11(12)15-20(16,17)13-9(2)14-19-10(13)3/h5-8,15H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -2.69744  SlogP: 2.49094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177964  Sterimol/B1: 3.51943  Sterimol/B2: 3.78759  Sterimol/B3: 4.22906
  Sterimol/B4: 7.45108  Sterimol/L: 11.6592 
 
 Surface and Volume Properties
  Accessible surface: 489.055  Positive charged surface: 274.84  Negative charged surface: 214.215  Volume: 259.125
  Hydrophobic surface: 369.633  Hydrophilic surface: 119.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.