MMsINC Database Search


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MMsINC code: MMs00054490

Type: Neutral
Formula: C₁₂H₆F₆N₂S₂

SMILES:

S(Sc1ncc(cc1)C(F)(F)F)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C12H6F6N2S2/c13-11(14,15)7-1-3-9(19-5-7)21-22-10-4-2-8(6-20-10)12(16,17)18/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5839 kcal/mol

Physical Properties
Molecular Weight: 356.314 g/mol	logS: -5.55328	SlogP: 5.9366	Reactive groups: 1

Topological Properties
Globularity: 0.0380039	Sterimol/B1: 2.90219	Sterimol/B2: 3.26911	Sterimol/B3: 4.16262
Sterimol/B4: 5.10618	Sterimol/L: 13.4806

Surface and Volume Properties
Accessible surface: 497.568	Positive charged surface: 146.543	Negative charged surface: 351.026	Volume: 250.5
Hydrophobic surface: 269.644	Hydrophilic surface: 227.924

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.