MMsINC Database Search


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MMsINC code: MMs02574310

Type: Neutral
Formula: C₁₆H₁₆FN₃OS

SMILES:

S\C(=N\N=C\c1ccc(OCc2ccccc2F)cc1)\NC

InChI:

InChI=1/C16H16FN3OS/c1-18-16(22)20-19-10-12-6-8-14(9-7-12)21-11-13-4-2-3-5-15(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)=64.8589 kcal/mol

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

Topological Properties
Globularity: 0.00317665	Sterimol/B1: 2.37467	Sterimol/B2: 2.37532	Sterimol/B3: 3.12365
Sterimol/B4: 6.25271	Sterimol/L: 20.5228

Surface and Volume Properties
Accessible surface: 589.813	Positive charged surface: 345.39	Negative charged surface: 244.423	Volume: 295.125
Hydrophobic surface: 461.432	Hydrophilic surface: 128.381

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.