MMsINC Database Search


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MMsINC code: MMs01562214

Type: Neutral
Formula: C₁₆H₁₄N₄OS

SMILES:

S(CC(=O)N)c1nc(Nc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C16H14N4OS/c17-14(21)10-22-16-19-13-9-5-4-8-12(13)15(20-16)18-11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,21)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3558 kcal/mol

Physical Properties
Molecular Weight: 310.381 g/mol	logS: -5.9677	SlogP: 2.9508	Reactive groups: 0

Topological Properties
Globularity: 0.0232641	Sterimol/B1: 2.74414	Sterimol/B2: 2.85968	Sterimol/B3: 2.9118
Sterimol/B4: 9.49891	Sterimol/L: 15.1526

Surface and Volume Properties
Accessible surface: 541.388	Positive charged surface: 309.857	Negative charged surface: 227.075	Volume: 285.25
Hydrophobic surface: 359.153	Hydrophilic surface: 182.235

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.