MMsINC Database Search


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MMsINC code: MMs01343842

Type: Neutral
Formula: C₁₆H₈F₆N₂OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1c1cc(ccc1C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C16H8F6N2OS/c17-15(18,19)8-5-6-10(16(20,21)22)12(7-8)24-13(25)9-3-1-2-4-11(9)23-14(24)26/h1-7H,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9265 kcal/mol

Physical Properties
Molecular Weight: 390.307 g/mol	logS: -7.06684	SlogP: 5.9249	Reactive groups: 0

Topological Properties
Globularity: 0.166856	Sterimol/B1: 2.80425	Sterimol/B2: 3.97027	Sterimol/B3: 5.90999
Sterimol/B4: 6.2924	Sterimol/L: 14.5079

Surface and Volume Properties
Accessible surface: 522.873	Positive charged surface: 176.443	Negative charged surface: 346.431	Volume: 286.375
Hydrophobic surface: 272.832	Hydrophilic surface: 250.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.