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NCID-ZINC01705039

 MMsINC code: MMs02333686
Type: Neutral
Formula: C14H14N2O6S
SMILES:   S(=O)(=O)(N(CC(O)=O)c1cc([nH]c1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H14N2O6S/c1-9-2-4-11(5-3-9)23(21,22)16(8-13(17)18)10-6-12(14(19)20)15-7-10/h2-7,15H,8H2,1H3,(H,17,18)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.34 g/mol  logS: -2.1576  SlogP: 1.30122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137935  Sterimol/B1: 3.14651  Sterimol/B2: 3.88598  Sterimol/B3: 5.21862
  Sterimol/B4: 7.52875  Sterimol/L: 14.0806 
 
 Surface and Volume Properties
  Accessible surface: 539.272  Positive charged surface: 280.607  Negative charged surface: 258.666  Volume: 282
  Hydrophobic surface: 254.032  Hydrophilic surface: 285.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02333687
NCID-ZINC01705039