MMsINC Database Search


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MMsINC code: MMs01304842

Type: Neutral
Formula: C₁₂H₆F₆N₂S

SMILES:

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

InChI:

InChI=1/C12H6F6N2S/c13-11(14,15)7-1-3-9(19-5-7)21-10-4-2-8(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)=62.6151 kcal/mol

Physical Properties
Molecular Weight: 324.248 g/mol	logS: -4.44948	SlogP: 5.2884	Reactive groups: 0

Topological Properties
Globularity: 0.0150923	Sterimol/B1: 2.81356	Sterimol/B2: 2.81545	Sterimol/B3: 3.6375
Sterimol/B4: 5.01762	Sterimol/L: 14.447

Surface and Volume Properties
Accessible surface: 474.278	Positive charged surface: 161.374	Negative charged surface: 312.904	Volume: 233.5
Hydrophobic surface: 208.026	Hydrophilic surface: 266.252

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.