MMsINC Database Search


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MMsINC code: MMs00126361

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

s1cccc1-c1nc2n(C=CC=C2)c1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H15N3O2S/c1-24-14-7-4-6-13(12-14)19(23)21-18-17(15-8-5-11-25-15)20-16-9-2-3-10-22(16)18/h2-12H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.76 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -4.96508	SlogP: 4.37	Reactive groups: 0

Topological Properties
Globularity: 0.0225623	Sterimol/B1: 2.87694	Sterimol/B2: 3.32273	Sterimol/B3: 6.0655
Sterimol/B4: 7.31004	Sterimol/L: 15.6295

Surface and Volume Properties
Accessible surface: 594.844	Positive charged surface: 324.961	Negative charged surface: 269.883	Volume: 321.75
Hydrophobic surface: 540.669	Hydrophilic surface: 54.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.