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MMsINC code: MMs03434170

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C19H18N2O4S/c1-12-3-7-14(18(23)24)11-16(12)20-19(26)21-17(22)10-6-13-4-8-15(25-2)9-5-13/h3-11H,1-2H3,(H,23,24)(H2,20,21,22,26)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.883 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -5.50443	SlogP: 3.22822	Reactive groups: 0

Topological Properties
Globularity: 0.0187852	Sterimol/B1: 2.1396	Sterimol/B2: 2.64207	Sterimol/B3: 3.92947
Sterimol/B4: 7.82498	Sterimol/L: 20.5933

Surface and Volume Properties
Accessible surface: 640.197	Positive charged surface: 373.796	Negative charged surface: 266.401	Volume: 338.125
Hydrophobic surface: 429.611	Hydrophilic surface: 210.586

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

MMs03434171
PUBCHEM-ZINC05897259