MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02411246

Type: Neutral
Formula: C₁₄H₇F₇O₂S

SMILES:

s1cc(c2c1cccc2)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F

InChI:

InChI=1/C14H7F7O2S/c15-12(16,13(17,18)14(19,20)21)11(23)5-9(22)8-6-24-10-4-2-1-3-7(8)10/h1-4,6H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.143 kcal/mol

Physical Properties
Molecular Weight: 372.26 g/mol	logS: -5.89316	SlogP: 6.1358	Reactive groups: 1

Topological Properties
Globularity: 0.0292943	Sterimol/B1: 2.55426	Sterimol/B2: 3.08737	Sterimol/B3: 3.50992
Sterimol/B4: 6.23673	Sterimol/L: 15.7739

Surface and Volume Properties
Accessible surface: 498.844	Positive charged surface: 128.392	Negative charged surface: 364.916	Volume: 258.125
Hydrophobic surface: 260.073	Hydrophilic surface: 238.771

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02411250 NCID-ZINC04877018	MMs02411247 NCID-ZINC04877018	MMs02411249 NCID-ZINC04877018
MMs02411248 NCID-ZINC04877018