MMsINC Database Search


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MMsINC code: MMs00068663

Type: Neutral
Formula: C₁₃H₉N₃OS₂

SMILES:

s1cccc1-c1nc(sc1)NC(=O)c1ccncc1

InChI:

InChI=1/C13H9N3OS2/c17-12(9-3-5-14-6-4-9)16-13-15-10(8-19-13)11-2-1-7-18-11/h1-8H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5024 kcal/mol

Physical Properties
Molecular Weight: 287.367 g/mol	logS: -3.58583	SlogP: 3.5189	Reactive groups: 0

Topological Properties
Globularity: 3.32766e-07	Sterimol/B1: 2.18509	Sterimol/B2: 2.18567	Sterimol/B3: 2.99068
Sterimol/B4: 5.98237	Sterimol/L: 17.0891

Surface and Volume Properties
Accessible surface: 486.263	Positive charged surface: 255.302	Negative charged surface: 230.961	Volume: 250.75
Hydrophobic surface: 401.816	Hydrophilic surface: 84.447

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.