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MMsINC code: MMs00868439

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(NCCCC(O)=O)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C17H19NO5S/c1-13-5-2-3-6-16(13)23-14-8-10-15(11-9-14)24(21,22)18-12-4-7-17(19)20/h2-3,5-6,8-11,18H,4,7,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6308 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.24557	SlogP: 2.93042	Reactive groups: 0

Topological Properties
Globularity: 0.0459329	Sterimol/B1: 2.16838	Sterimol/B2: 3.13769	Sterimol/B3: 3.98445
Sterimol/B4: 8.0332	Sterimol/L: 18.6075

Surface and Volume Properties
Accessible surface: 610.896	Positive charged surface: 352.72	Negative charged surface: 258.176	Volume: 317
Hydrophobic surface: 428.323	Hydrophilic surface: 182.573

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00868440
CHEMDIV-ZINC01795972