MMsINC Database Search


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MMsINC code: MMs02574287

Type: Neutral
Formula: C₁₆H₁₆FN₃OS

SMILES:

S\C(=N\N=C\c1ccccc1OCc1ccccc1F)\NC

InChI:

InChI=1/C16H16FN3OS/c1-18-16(22)20-19-10-12-6-3-5-9-15(12)21-11-13-7-2-4-8-14(13)17/h2-10H,11H2,1H3,(H2,18,20,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0768 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.0227	SlogP: 3.5102	Reactive groups: 0

Topological Properties
Globularity: 0.00663936	Sterimol/B1: 2.39173	Sterimol/B2: 2.53584	Sterimol/B3: 3.34703
Sterimol/B4: 8.78679	Sterimol/L: 16.6546

Surface and Volume Properties
Accessible surface: 578.222	Positive charged surface: 338.697	Negative charged surface: 239.526	Volume: 298
Hydrophobic surface: 452.763	Hydrophilic surface: 125.459

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.