MMsINC Database Search


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MMsINC code: MMs00243236

Type: Neutral
Formula: C₁₆H₁₄N₂S

SMILES:

S(C)c1nc(nc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C16H14N2S/c1-19-16-13-9-5-6-10-14(13)17-15(18-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5453 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -5.10183	SlogP: 3.94247	Reactive groups: 0

Topological Properties
Globularity: 0.114201	Sterimol/B1: 2.51782	Sterimol/B2: 3.46847	Sterimol/B3: 3.97955
Sterimol/B4: 8.58253	Sterimol/L: 13.4268

Surface and Volume Properties
Accessible surface: 495.883	Positive charged surface: 273.7	Negative charged surface: 216.987	Volume: 261.25
Hydrophobic surface: 434.064	Hydrophilic surface: 61.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.