MMsINC Database Search


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MMsINC code: MMs02270940

Type: Neutral
Formula: C₁₀H₈F₆O₂S

SMILES:

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

InChI:

InChI=1/C10H8F6O2S/c1-5(7(17)6-3-2-4-19-6)8(18,9(11,12)13)10(14,15)16/h2-5,18H,1H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0193 kcal/mol

Physical Properties
Molecular Weight: 306.226 g/mol	logS: -3.54359	SlogP: 4.2624	Reactive groups: 0

Topological Properties
Globularity: 0.163707	Sterimol/B1: 2.04266	Sterimol/B2: 2.98692	Sterimol/B3: 3.8803
Sterimol/B4: 5.89035	Sterimol/L: 12.2806

Surface and Volume Properties
Accessible surface: 410.922	Positive charged surface: 122.675	Negative charged surface: 288.246	Volume: 209.875
Hydrophobic surface: 194.205	Hydrophilic surface: 216.717

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.