MMsINC Database Search


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MMsINC code: MMs01008360

Type: Neutral
Formula: C₁₈H₁₂FN₃S

SMILES:

s1cccc1C1=NC(=Nc2c(N1)cccc2)c1ccc(F)cc1

InChI:

InChI=1/C18H12FN3S/c19-13-9-7-12(8-10-13)17-20-14-4-1-2-5-15(14)21-18(22-17)16-6-3-11-23-16/h1-11H,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9257 kcal/mol

Physical Properties
Molecular Weight: 321.379 g/mol	logS: -5.97963	SlogP: 4.8378	Reactive groups: 0

Topological Properties
Globularity: 7.33376e-07	Sterimol/B1: 2.17725	Sterimol/B2: 2.19275	Sterimol/B3: 3.47334
Sterimol/B4: 10.1754	Sterimol/L: 14.2272

Surface and Volume Properties
Accessible surface: 536.526	Positive charged surface: 239.286	Negative charged surface: 297.24	Volume: 292.75
Hydrophobic surface: 505.37	Hydrophilic surface: 31.156

Pharmacophoric Properties
Hydrogen bond donors: 1	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.