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MMsINC code: MMs00681405

Type: Tautomer
Formula: C₂₁H₁₆N₂O₄S

SMILES:

s1ccnc1N1C(\C(=C(\O)/c2ccccc2)\C(=O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H16N2O4S/c1-27-15-9-7-13(8-10-15)17-16(18(24)14-5-3-2-4-6-14)19(25)20(26)23(17)21-22-11-12-28-21/h2-12,17,24H,1H3/b18-16+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.399 kcal/mol

Physical Properties
Molecular Weight: 392.435 g/mol	logS: -5.20821	SlogP: 3.8735	Reactive groups: 1

Topological Properties
Globularity: 0.11239	Sterimol/B1: 2.39706	Sterimol/B2: 2.40422	Sterimol/B3: 5.29191
Sterimol/B4: 10.1825	Sterimol/L: 15.36

Surface and Volume Properties
Accessible surface: 610.279	Positive charged surface: 376.829	Negative charged surface: 233.45	Volume: 350.375
Hydrophobic surface: 494.449	Hydrophilic surface: 115.83

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs00681403
CHEMBRIDGE-ZINC01178972