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MMsINC code: MMs00230733

Type: Ionized
Formula: C₂₁H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(ccc1C)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H18N2O5S/c1-14-11-12-15(20(24)22-18-10-6-5-9-17(18)21(25)26)13-19(14)29(27,28)23-16-7-3-2-4-8-16/h2-13,23H,1H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.484 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -5.40703	SlogP: 2.41162	Reactive groups: 0

Topological Properties
Globularity: 0.15221	Sterimol/B1: 2.22969	Sterimol/B2: 4.63512	Sterimol/B3: 4.70025
Sterimol/B4: 8.87126	Sterimol/L: 15.5206

Surface and Volume Properties
Accessible surface: 620.821	Positive charged surface: 302.658	Negative charged surface: 318.163	Volume: 365.875
Hydrophobic surface: 441.676	Hydrophilic surface: 179.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00230732
ASINEX-ZINC01196235