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MMsINC code: MMs00260826

Type: Neutral
Formula: C₁₆H₁₄N₂O₄S

SMILES:

s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCC(O)=O

InChI:

InChI=1/C16H14N2O4S/c19-14(20)10-17-16(22)13(9-12-7-4-8-23-12)18-15(21)11-5-2-1-3-6-11/h1-9H,10H2,(H,17,22)(H,18,21)(H,19,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.201 kcal/mol

Physical Properties
Molecular Weight: 330.364 g/mol	logS: -3.84536	SlogP: 1.7198	Reactive groups: 0

Topological Properties
Globularity: 0.0430943	Sterimol/B1: 3.47317	Sterimol/B2: 3.83635	Sterimol/B3: 4.87003
Sterimol/B4: 6.72631	Sterimol/L: 15.9589

Surface and Volume Properties
Accessible surface: 559.66	Positive charged surface: 290.504	Negative charged surface: 269.156	Volume: 291
Hydrophobic surface: 392.841	Hydrophilic surface: 166.819

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00260827
ASINEX-ZINC02026439