MMsINC Database Search


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MMsINC code: MMs02411249

Type: Tautomer
Formula: C₁₄H₇F₇O₂S

SMILES:

s1cc(c2c1cccc2)/C(/O)=C\C(=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/h1-6,22H/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.405 kcal/mol

Physical Properties
Molecular Weight: 372.26 g/mol	logS: -5.85979	SlogP: 6.4619	Reactive groups: 1

Topological Properties
Globularity: 0.132236	Sterimol/B1: 2.33986	Sterimol/B2: 2.36775	Sterimol/B3: 5.06009
Sterimol/B4: 6.52873	Sterimol/L: 13.774

Surface and Volume Properties
Accessible surface: 496.408	Positive charged surface: 141.506	Negative charged surface: 352.407	Volume: 258.625
Hydrophobic surface: 247.822	Hydrophilic surface: 248.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs02411246
NCID-ZINC04877018