MMsINC Database Search


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MMsINC code: MMs02411250

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/h1-6,23H/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7598 kcal/mol

Physical Properties
Molecular Weight: 372.26 g/mol	logS: -5.85979	SlogP: 6.6185	Reactive groups: 1

Topological Properties
Globularity: 0.0200426	Sterimol/B1: 2.56358	Sterimol/B2: 2.61599	Sterimol/B3: 2.7684
Sterimol/B4: 6.7018	Sterimol/L: 14.8799

Surface and Volume Properties
Accessible surface: 489.719	Positive charged surface: 125.615	Negative charged surface: 359.201	Volume: 258.375
Hydrophobic surface: 270.511	Hydrophilic surface: 219.208

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