MMsINC Database Search


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MMsINC code: MMs02574298

Type: Neutral
Formula: C₁₆H₁₆FN₃OS

SMILES:

S\C(=N\N=C\c1cc(OCc2ccc(F)cc2)ccc1)\NC

InChI:

InChI=1/C16H16FN3OS/c1-18-16(22)20-19-10-13-3-2-4-15(9-13)21-11-12-5-7-14(17)8-6-12/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)=64.2379 kcal/mol

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

Topological Properties
Globularity: 0.0265476	Sterimol/B1: 2.8394	Sterimol/B2: 3.61957	Sterimol/B3: 3.61967
Sterimol/B4: 5.67834	Sterimol/L: 20.3765

Surface and Volume Properties
Accessible surface: 595.49	Positive charged surface: 349.649	Negative charged surface: 245.84	Volume: 298.125
Hydrophobic surface: 462.246	Hydrophilic surface: 133.244

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.