MMsINC Database Search


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MMsINC code: MMs02411209

Type: Tautomer
Formula: C₁₁H₇F₇O₂S

SMILES:

s1c(ccc1C)C(=O)\C=C(\O)/C(F)(F)C(F)(F)C(F)(F)F

InChI:

InChI=1/C11H7F7O2S/c1-5-2-3-7(21-5)6(19)4-8(20)9(12,13)10(14,15)11(16,17)18/h2-4,20H,1H3/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1616 kcal/mol

Physical Properties
Molecular Weight: 336.227 g/mol	logS: -4.47942	SlogP: 5.77372	Reactive groups: 1

Topological Properties
Globularity: 0.0233262	Sterimol/B1: 2.66415	Sterimol/B2: 2.66881	Sterimol/B3: 3.58283
Sterimol/B4: 4.46223	Sterimol/L: 15.4779

Surface and Volume Properties
Accessible surface: 456.861	Positive charged surface: 129.37	Negative charged surface: 327.491	Volume: 226.5
Hydrophobic surface: 232.165	Hydrophilic surface: 224.696

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:

MMs02411206
NCID-ZINC04876974