MMsINC Database Search


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MMsINC code: MMs01463058

Type: Neutral
Formula: C₁₂H₉F₂N₃OS

SMILES:

S(CC(=O)Nc1c(F)cccc1F)c1ncccn1

InChI:

InChI=1/C12H9F2N3OS/c13-8-3-1-4-9(14)11(8)17-10(18)7-19-12-15-5-2-6-16-12/h1-6H,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.608 kcal/mol

Physical Properties
Molecular Weight: 281.286 g/mol	logS: -4.49727	SlogP: 2.4856	Reactive groups: 0

Topological Properties
Globularity: 0.0470129	Sterimol/B1: 3.33717	Sterimol/B2: 3.71546	Sterimol/B3: 3.97221
Sterimol/B4: 4.01714	Sterimol/L: 16.5227

Surface and Volume Properties
Accessible surface: 486.749	Positive charged surface: 273.481	Negative charged surface: 213.267	Volume: 234
Hydrophobic surface: 375.841	Hydrophilic surface: 110.908

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.