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MMsINC code: MMs02477020

Type: Neutral
Formula: C₉H₇F₃O₃S

SMILES:

S(=O)(C)c1ccc(cc1C(O)=O)C(F)(F)F

InChI:

InChI=1/C9H7F3O3S/c1-16(15)7-3-2-5(9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8031 kcal/mol

Physical Properties
Molecular Weight: 252.212 g/mol	logS: -2.701	SlogP: 2.4525	Reactive groups: 0

Topological Properties
Globularity: 0.0891547	Sterimol/B1: 2.25088	Sterimol/B2: 3.39155	Sterimol/B3: 3.98055
Sterimol/B4: 5.94543	Sterimol/L: 11.3106

Surface and Volume Properties
Accessible surface: 393.309	Positive charged surface: 167.133	Negative charged surface: 226.175	Volume: 185.375
Hydrophobic surface: 161.835	Hydrophilic surface: 231.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02477021
NCID-ZINC05574376