MMsINC Database Search


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MMsINC code: MMs00585017

Type: Neutral
Formula: C₁₄H₁₁F₃O₂S

SMILES:

s1cccc1C(=O)CC(O)(C(F)(F)F)c1ccccc1

InChI:

InChI=1/C14H11F3O2S/c15-14(16,17)13(19,10-5-2-1-3-6-10)9-11(18)12-7-4-8-20-12/h1-8,19H,9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.36 kcal/mol

Physical Properties
Molecular Weight: 300.3 g/mol	logS: -4.02673	SlogP: 4.5024	Reactive groups: 0

Topological Properties
Globularity: 0.159063	Sterimol/B1: 2.46059	Sterimol/B2: 3.08909	Sterimol/B3: 3.98484
Sterimol/B4: 7.68147	Sterimol/L: 12.7761

Surface and Volume Properties
Accessible surface: 460.508	Positive charged surface: 184.052	Negative charged surface: 276.456	Volume: 244.875
Hydrophobic surface: 331.074	Hydrophilic surface: 129.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.