MMsINC Database Search


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MMsINC code: MMs00053836

Type: Ionized
Formula: C₉H₆F₃O₂S-

SMILES:

S(C(F)(F)F)c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C9H7F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9503 kcal/mol

Physical Properties
Molecular Weight: 235.205 g/mol	logS: -3.83655	SlogP: 2.01077	Reactive groups: 0

Topological Properties
Globularity: 0.0955096	Sterimol/B1: 2.62283	Sterimol/B2: 2.7696	Sterimol/B3: 3.80982
Sterimol/B4: 4.86692	Sterimol/L: 12.2701

Surface and Volume Properties
Accessible surface: 387.893	Positive charged surface: 123.181	Negative charged surface: 264.712	Volume: 178.375
Hydrophobic surface: 162.207	Hydrophilic surface: 225.686

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00053835
APOLLO-ZINC02560240