MMsINC Database Search


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MMsINC code: MMs02574306

Type: Neutral
Formula: C₁₆H₁₆FN₃OS

SMILES:

S\C(=N\N=C\c1ccc(OCc2ccc(F)cc2)cc1)\NC

InChI:

InChI=1/C16H16FN3OS/c1-18-16(22)20-19-10-12-4-8-15(9-5-12)21-11-13-2-6-14(17)7-3-13/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)=65.9466 kcal/mol

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

Topological Properties
Globularity: 0.0270412	Sterimol/B1: 2.84802	Sterimol/B2: 3.61933	Sterimol/B3: 3.62006
Sterimol/B4: 6.25035	Sterimol/L: 20.8044

Surface and Volume Properties
Accessible surface: 593.602	Positive charged surface: 345.228	Negative charged surface: 248.374	Volume: 298.5
Hydrophobic surface: 460.355	Hydrophilic surface: 133.247

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.