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MMsINC code: MMs01306673

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H15NO5S/c1-2-21-13-8-6-12(7-9-13)16-22(19,20)14-5-3-4-11(10-14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.373 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.39371	SlogP: 2.5843	Reactive groups: 0

Topological Properties
Globularity: 0.12021	Sterimol/B1: 2.83263	Sterimol/B2: 4.06066	Sterimol/B3: 4.17929
Sterimol/B4: 6.583	Sterimol/L: 15.6179

Surface and Volume Properties
Accessible surface: 541.945	Positive charged surface: 309.137	Negative charged surface: 232.808	Volume: 279.5
Hydrophobic surface: 333.619	Hydrophilic surface: 208.326

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01306674
ENAMINE-ZINC03208031