MMsINC Database Search


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MMsINC code: MMs02149028

Type: Neutral
Formula: C₁₅H₁₂F₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCN=C(C=C1)C(F)(F)F)c1c2ncccc2ccc1

InChI:

InChI=1/C15H12F3N3O2S/c16-15(17,18)13-6-9-21(10-8-19-13)24(22,23)12-5-1-3-11-4-2-7-20-14(11)12/h1-7,9H,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.218 kcal/mol

Physical Properties
Molecular Weight: 355.34 g/mol	logS: -3.8175	SlogP: 3.176	Reactive groups: 0

Topological Properties
Globularity: 0.104099	Sterimol/B1: 2.46004	Sterimol/B2: 3.80938	Sterimol/B3: 4.53228
Sterimol/B4: 7.2245	Sterimol/L: 13.9853

Surface and Volume Properties
Accessible surface: 509.924	Positive charged surface: 249.432	Negative charged surface: 254.956	Volume: 281.125
Hydrophobic surface: 334.056	Hydrophilic surface: 175.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.