MMsINC Database Search


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MMsINC code: MMs02147821

Type: Neutral
Formula: C₁₇H₁₇F₃O₅S

SMILES:

S(=O)(=O)(Cc1ccccc1)CC(O)COc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C17H17F3O5S/c18-17(19,20)25-16-8-6-15(7-9-16)24-10-14(21)12-26(22,23)11-13-4-2-1-3-5-13/h1-9,14,21H,10-12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1766 kcal/mol

Physical Properties
Molecular Weight: 390.378 g/mol	logS: -4.30112	SlogP: 3.6262	Reactive groups: 0

Topological Properties
Globularity: 0.0346087	Sterimol/B1: 3.61325	Sterimol/B2: 3.66372	Sterimol/B3: 3.75916
Sterimol/B4: 4.41511	Sterimol/L: 21.2225

Surface and Volume Properties
Accessible surface: 623.035	Positive charged surface: 299.491	Negative charged surface: 323.543	Volume: 319.875
Hydrophobic surface: 417.721	Hydrophilic surface: 205.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.