MMsINC Database Search


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

MMsINC code: MMs00939432

Type: Ionized
Formula: C₁₃H₁₀FO₅S-

SMILES:

S(=O)(=O)(Cc1ccccc1F)Cc1oc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H11FO5S/c14-11-4-2-1-3-9(11)7-20(17,18)8-10-5-6-12(19-10)13(15)16/h1-6H,7-8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4155 kcal/mol

Physical Properties
Molecular Weight: 297.282 g/mol	logS: -3.66683	SlogP: 1.43	Reactive groups: 0

Topological Properties
Globularity: 0.0655119	Sterimol/B1: 2.62961	Sterimol/B2: 2.7372	Sterimol/B3: 3.85296
Sterimol/B4: 5.10769	Sterimol/L: 16.1527

Surface and Volume Properties
Accessible surface: 487.669	Positive charged surface: 214.068	Negative charged surface: 273.601	Volume: 241.375
Hydrophobic surface: 337.173	Hydrophilic surface: 150.496

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

MMs00939431
CHEMDIV-ZINC04641464