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IFLAB-ZINC02451263

MMsINC code: MMs01988527

Type: Neutral
Formula: C14H17NO7S
SMILES:   S(=O)(=O)(NCCCC(O)=O)c1cc(ccc1OC)\C=C\C(O)=O
InChI:   InChI=1/C14H17NO7S/c1-22-11-6-4-10(5-7-14(18)19)9-12(11)23(20,21)15-8-2-3-13(16)17/h4-7,9,15H,2-3,8H2,1H3,(H,16,17)(H,18,19)/b7-5+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.356 g/mol  logS: -1.82799  SlogP: 0.9361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796949  Sterimol/B1: 2.04894  Sterimol/B2: 3.52525  Sterimol/B3: 4.59907
  Sterimol/B4: 7.42176  Sterimol/L: 18.4497 
 
 Surface and Volume Properties
  Accessible surface: 566.42  Positive charged surface: 319.983  Negative charged surface: 246.438  Volume: 292.875
  Hydrophobic surface: 279.974  Hydrophilic surface: 286.446
 
 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


MMs01988528
IFLAB-ZINC02451263