MMsINC Database Search


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MMsINC code: MMs00243312

Type: Neutral
Formula: C₁₅H₁₁N₃O₂S₂

SMILES:

s1cccc1C(=O)Nc1ccc(nc1)NC(=O)c1sccc1

InChI:

InChI=1/C15H11N3O2S2/c19-14(11-3-1-7-21-11)17-10-5-6-13(16-9-10)18-15(20)12-4-2-8-22-12/h1-9H,(H,17,19)(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.503 kcal/mol

Physical Properties
Molecular Weight: 329.404 g/mol	logS: -3.99132	SlogP: 3.7092	Reactive groups: 0

Topological Properties
Globularity: 0.00927242	Sterimol/B1: 2.16891	Sterimol/B2: 3.22533	Sterimol/B3: 3.70247
Sterimol/B4: 3.88558	Sterimol/L: 19.3366

Surface and Volume Properties
Accessible surface: 548.88	Positive charged surface: 255.946	Negative charged surface: 292.934	Volume: 282.875
Hydrophobic surface: 451.52	Hydrophilic surface: 97.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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.