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MMsINC code: MMs00498390

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

s1cccc1C(=O)NC(CC(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C16H17NO4S/c1-2-21-12-7-5-11(6-8-12)13(10-15(18)19)17-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2672 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.62138	SlogP: 1.8534	Reactive groups: 0

Topological Properties
Globularity: 0.0785514	Sterimol/B1: 3.21565	Sterimol/B2: 3.65233	Sterimol/B3: 3.96758
Sterimol/B4: 7.79569	Sterimol/L: 16.8049

Surface and Volume Properties
Accessible surface: 572.16	Positive charged surface: 289.708	Negative charged surface: 282.452	Volume: 294.125
Hydrophobic surface: 422.013	Hydrophilic surface: 150.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00498389
CHEMBLOCK-ZINC00106267