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MMsINC code: MMs00525966

Type: Ionized
Formula: C₁₇H₁₆NO₄S-

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H17NO4S/c1-2-22-14-9-5-4-8-13(14)18-16(19)11-23-15-10-6-3-7-12(15)17(20)21/h3-10H,2,11H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.928 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -5.01015	SlogP: 2.1796	Reactive groups: 0

Topological Properties
Globularity: 0.03449	Sterimol/B1: 2.48902	Sterimol/B2: 2.59373	Sterimol/B3: 3.87788
Sterimol/B4: 8.64344	Sterimol/L: 15.6762

Surface and Volume Properties
Accessible surface: 569.428	Positive charged surface: 302.579	Negative charged surface: 266.849	Volume: 306.75
Hydrophobic surface: 404.957	Hydrophilic surface: 164.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00525965
CHEMBLOCK-ZINC01438913