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NCID-ZINC01704690

 MMsINC code: MMs02333425
Type: Neutral
Formula: C14H19NO6S
SMILES:   S(=O)(=O)(N)c1cc(cc(c1)C(OC(C)C)=O)C(OC(C)C)=O
InChI:   InChI=1/C14H19NO6S/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)22(15,18)19/h5-9H,1-4H3,(H2,15,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.373 g/mol  logS: -3.68379  SlogP: 1.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097478  Sterimol/B1: 2.45969  Sterimol/B2: 3.29793  Sterimol/B3: 4.50964
  Sterimol/B4: 9.7282  Sterimol/L: 13.5986 
 
 Surface and Volume Properties
  Accessible surface: 590.359  Positive charged surface: 349.95  Negative charged surface: 240.41  Volume: 292.75
  Hydrophobic surface: 313.667  Hydrophilic surface: 276.692
 
 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


MMs02333426
NCID-ZINC01704690