MMsINC Database Search


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MMsINC code: MMs03349274

Type: Neutral
Formula: C₁₃H₁₁F₂N₃OS

SMILES:

S=C(Nc1ccc(OC(F)F)cc1)Nc1ncccc1

InChI:

InChI=1/C13H11F2N3OS/c14-12(15)19-10-6-4-9(5-7-10)17-13(20)18-11-3-1-2-8-16-11/h1-8,12H,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.69 kcal/mol

Physical Properties
Molecular Weight: 295.313 g/mol	logS: -3.65606	SlogP: 3.9118	Reactive groups: 0

Topological Properties
Globularity: 0.0265067	Sterimol/B1: 3.10532	Sterimol/B2: 3.23931	Sterimol/B3: 3.43527
Sterimol/B4: 4.44593	Sterimol/L: 16.7283

Surface and Volume Properties
Accessible surface: 492.582	Positive charged surface: 273.868	Negative charged surface: 218.714	Volume: 247.125
Hydrophobic surface: 309.839	Hydrophilic surface: 182.743

Pharmacophoric Properties
Hydrogen bond donors: 2	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.