MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00540757

Type: Neutral
Formula: C₁₂H₁₂F₂O₄S

SMILES:

S(CC(=O)c1ccc(OC(F)F)cc1)CCC(O)=O

InChI:

InChI=1/C12H12F2O4S/c13-12(14)18-9-3-1-8(2-4-9)10(15)7-19-6-5-11(16)17/h1-4,12H,5-7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2386 kcal/mol

Physical Properties
Molecular Weight: 290.286 g/mol	logS: -2.69368	SlogP: 3.0985	Reactive groups: 0

Topological Properties
Globularity: 0.0126404	Sterimol/B1: 2.53515	Sterimol/B2: 2.6366	Sterimol/B3: 2.64053
Sterimol/B4: 5.66783	Sterimol/L: 17.6725

Surface and Volume Properties
Accessible surface: 498.038	Positive charged surface: 261.896	Negative charged surface: 236.142	Volume: 240.25
Hydrophobic surface: 250.602	Hydrophilic surface: 247.436

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00540758
CHEMBLOCK-ZINC03893298