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IBS-ZINC01816334

 MMsINC code: MMs01776783
Type: Neutral
Formula: C13H17NO5S
SMILES:   S(=O)(=O)(NCCCO)c1cc(ccc1C)\C=C\C(O)=O
InChI:   InChI=1/C13H17NO5S/c1-10-3-4-11(5-6-13(16)17)9-12(10)20(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -1.85778  SlogP: 0.75352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106002  Sterimol/B1: 2.31136  Sterimol/B2: 2.85143  Sterimol/B3: 5.24896
  Sterimol/B4: 7.61562  Sterimol/L: 15.9376 
 
 Surface and Volume Properties
  Accessible surface: 528.347  Positive charged surface: 299.762  Negative charged surface: 228.585  Volume: 265
  Hydrophobic surface: 297.036  Hydrophilic surface: 231.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01776784
IBS-ZINC01816334