MMsINC Database Search


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MMsINC code: MMs01618843

Type: Neutral
Formula: C₁₇H₁₂F₂N₂O₂S

SMILES:

s1c2c(nc1\C=C\C(=O)Nc1ccc(OC(F)F)cc1)cccc2

InChI:

InChI=1/C17H12F2N2O2S/c18-17(19)23-12-7-5-11(6-8-12)20-15(22)9-10-16-21-13-3-1-2-4-14(13)24-16/h1-10,17H,(H,20,22)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8903 kcal/mol

Physical Properties
Molecular Weight: 346.357 g/mol	logS: -4.51187	SlogP: 4.9695	Reactive groups: 0

Topological Properties
Globularity: 0.00891294	Sterimol/B1: 2.92716	Sterimol/B2: 3.09644	Sterimol/B3: 3.35681
Sterimol/B4: 4.53904	Sterimol/L: 20.5333

Surface and Volume Properties
Accessible surface: 579.431	Positive charged surface: 277.685	Negative charged surface: 301.746	Volume: 294.75
Hydrophobic surface: 413.358	Hydrophilic surface: 166.073

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.