MMsINC Database Search


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MMsINC code: MMs02137570

Type: Neutral
Formula: C₁₈H₁₄N₄S

SMILES:

S(C)c1nc(nc(Nc2ccccc2)c1C#N)-c1ccccc1

InChI:

InChI=1/C18H14N4S/c1-23-18-15(12-19)17(20-14-10-6-3-7-11-14)21-16(22-18)13-8-4-2-5-9-13/h2-11H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1905 kcal/mol

Physical Properties
Molecular Weight: 318.404 g/mol	logS: -6.58857	SlogP: 4.48078	Reactive groups: 0

Topological Properties
Globularity: 0.0269225	Sterimol/B1: 2.75219	Sterimol/B2: 2.86873	Sterimol/B3: 4.62364
Sterimol/B4: 8.99957	Sterimol/L: 14.3299

Surface and Volume Properties
Accessible surface: 550.06	Positive charged surface: 275.017	Negative charged surface: 269.764	Volume: 303.875
Hydrophobic surface: 408.941	Hydrophilic surface: 141.119

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.