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ALFAAESAR-ZINC00153296

MMsINC code: MMs00019931

Type: Neutral
Formula: C₇H₄F₃S-

SMILES:

[S-]c1ccccc1C(F)(F)F

InChI:

InChI=1/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2124 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 177.169 g/mol	logS: -3.59321	SlogP: 2.9227	Reactive groups: 0

Topological Properties
Globularity: 0.0431619	Sterimol/B1: 2.44115	Sterimol/B2: 2.59198	Sterimol/B3: 2.59218
Sterimol/B4: 6.37787	Sterimol/L: 8.99508

Surface and Volume Properties
Accessible surface: 313.09	Positive charged surface: 78.9065	Negative charged surface: 234.183	Volume: 135.75
Hydrophobic surface: 157.783	Hydrophilic surface: 155.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	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

MMs00019932
ALFAAESAR-ZINC00153296