MMsINC Database Search


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MMsINC code: MMs03476050

Type: Neutral
Formula: C₁₁H₁₀F₆O₂S

SMILES:

s1cccc1C(=O)C(C(O)(C(F)(F)F)C(F)(F)F)CC

InChI:

InChI=1/C11H10F6O2S/c1-2-6(8(18)7-4-3-5-20-7)9(19,10(12,13)14)11(15,16)17/h3-6,19H,2H2,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.172 kcal/mol

Physical Properties
Molecular Weight: 320.253 g/mol	logS: -4.05881	SlogP: 4.6525	Reactive groups: 0

Topological Properties
Globularity: 0.195657	Sterimol/B1: 2.48758	Sterimol/B2: 3.26936	Sterimol/B3: 3.86555
Sterimol/B4: 6.81349	Sterimol/L: 12.1055

Surface and Volume Properties
Accessible surface: 426.987	Positive charged surface: 147.841	Negative charged surface: 279.146	Volume: 226.875
Hydrophobic surface: 214.205	Hydrophilic surface: 212.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.