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MMsINC code: MMs01827892

Type: Neutral
Formula: C₁₃H₁₇NO₇S

SMILES:

S(=O)(=O)(NCCO)c1cc(cc(OC)c1OC)\C=C\C(O)=O

InChI:

InChI=1/C13H17NO7S/c1-20-10-7-9(3-4-12(16)17)8-11(13(10)21-2)22(18,19)14-5-6-15/h3-4,7-8,14-15H,5-6H2,1-2H3,(H,16,17)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9117 kcal/mol

Physical Properties
Molecular Weight: 331.345 g/mol	logS: -1.5963	SlogP: 0.0722	Reactive groups: 0

Topological Properties
Globularity: 0.125505	Sterimol/B1: 2.51834	Sterimol/B2: 3.41719	Sterimol/B3: 5.09074
Sterimol/B4: 7.85161	Sterimol/L: 15.6506

Surface and Volume Properties
Accessible surface: 548.066	Positive charged surface: 363.996	Negative charged surface: 184.07	Volume: 282.25
Hydrophobic surface: 315.096	Hydrophilic surface: 232.97

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01827893
IBS-ZINC02303171