MMsINC Database Search


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MMsINC code: MMs00018209

Type: Ionized
Formula: C₈H₁₀F₃O₂S-

SMILES:

S1CCCC1CC(C(=O)[O-])C(F)(F)F

InChI:

InChI=1/C8H11F3O2S/c9-8(10,11)6(7(12)13)4-5-2-1-3-14-5/h5-6H,1-4H2,(H,12,13)/p-1/t5-,6+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.38987 kcal/mol

Physical Properties
Molecular Weight: 227.226 g/mol	logS: -2.43233	SlogP: 1.6204	Reactive groups: 1

Topological Properties
Globularity: 0.164257	Sterimol/B1: 2.86304	Sterimol/B2: 3.47373	Sterimol/B3: 3.64287
Sterimol/B4: 3.93644	Sterimol/L: 11.0368

Surface and Volume Properties
Accessible surface: 376.761	Positive charged surface: 178.456	Negative charged surface: 198.305	Volume: 175
Hydrophobic surface: 178.571	Hydrophilic surface: 198.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00018208
ACROSORGANICS-ZINC04291199