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MMsINC code: MMs01526784

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C15H15NO5S/c1-2-21-11-7-9-12(10-8-11)22(19,20)16-14-6-4-3-5-13(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)=56.7339 kcal/mol

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

Topological Properties
Globularity: 0.211619	Sterimol/B1: 4.24854	Sterimol/B2: 4.37828	Sterimol/B3: 5.33195
Sterimol/B4: 6.39476	Sterimol/L: 13.3608

Surface and Volume Properties
Accessible surface: 530.595	Positive charged surface: 302.625	Negative charged surface: 227.971	Volume: 279.25
Hydrophobic surface: 343.626	Hydrophilic surface: 186.969

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

MMs01526785
ENAMINE-ZINC03884724