MMsINC Database Search


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MMsINC code: MMs00083490

Type: Neutral
Formula: C₁₆H₁₄N₂S

SMILES:

S\1C=C(N(/C/1=N\c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H14N2S/c1-13-12-19-16(17-14-8-4-2-5-9-14)18(13)15-10-6-3-7-11-15/h2-12H,1H3/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9373 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -4.34606	SlogP: 4.7888	Reactive groups: 0

Topological Properties
Globularity: 0.0897951	Sterimol/B1: 2.7472	Sterimol/B2: 3.23442	Sterimol/B3: 4.24126
Sterimol/B4: 7.06799	Sterimol/L: 13.4536

Surface and Volume Properties
Accessible surface: 493.185	Positive charged surface: 260.691	Negative charged surface: 232.494	Volume: 265.5
Hydrophobic surface: 453.37	Hydrophilic surface: 39.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.