MMsINC Database Search


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MMsINC code: MMs02859640

Type: Neutral
Formula: C₁₄H₉F₃O₄S

SMILES:

S(=O)(=O)(c1ccccc1C(O)=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C14H9F3O4S/c15-14(16,17)9-4-3-5-10(8-9)22(20,21)12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.249 kcal/mol

Physical Properties
Molecular Weight: 330.282 g/mol	logS: -4.37538	SlogP: 3.5479	Reactive groups: 0

Topological Properties
Globularity: 0.139844	Sterimol/B1: 2.11793	Sterimol/B2: 4.68318	Sterimol/B3: 4.85003
Sterimol/B4: 5.3253	Sterimol/L: 12.901

Surface and Volume Properties
Accessible surface: 461.915	Positive charged surface: 180.106	Negative charged surface: 281.809	Volume: 250
Hydrophobic surface: 254.348	Hydrophilic surface: 207.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02859641
PUBCHEM-ZINC02032888