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MMsINC code: MMs00606275

Type: Neutral
Formula: C₁₆H₁₄N₂O₄S

SMILES:

S=C(Nc1cc(ccc1)C(O)=O)NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C16H14N2O4S/c1-22-13-7-3-4-10(9-13)14(19)18-16(23)17-12-6-2-5-11(8-12)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.09 kcal/mol

Physical Properties
Molecular Weight: 330.364 g/mol	logS: -4.83814	SlogP: 2.5202	Reactive groups: 0

Topological Properties
Globularity: 0.0165733	Sterimol/B1: 3.02205	Sterimol/B2: 3.13401	Sterimol/B3: 3.43708
Sterimol/B4: 5.4749	Sterimol/L: 18.1182

Surface and Volume Properties
Accessible surface: 566.913	Positive charged surface: 330.15	Negative charged surface: 236.763	Volume: 293.75
Hydrophobic surface: 354.439	Hydrophilic surface: 212.474

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00606276
CHEMBRIDGE-ZINC00310742