MMsINC Database Search


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

MMsINC code: MMs01245857

Type: Neutral
Formula: C₁₄H₁₂FNO₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1C(O)=O)c1ccc(F)cc1

InChI:

InChI=1/C14H12FNO4S/c1-16(13-5-3-2-4-12(13)14(17)18)21(19,20)11-8-6-10(15)7-9-11/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6316 kcal/mol

Physical Properties
Molecular Weight: 309.317 g/mol	logS: -3.38668	SlogP: 2.349	Reactive groups: 0

Topological Properties
Globularity: 0.13296	Sterimol/B1: 2.14476	Sterimol/B2: 2.72402	Sterimol/B3: 5.44299
Sterimol/B4: 6.62585	Sterimol/L: 13.1882

Surface and Volume Properties
Accessible surface: 478.804	Positive charged surface: 255.385	Negative charged surface: 223.419	Volume: 259.375
Hydrophobic surface: 362.071	Hydrophilic surface: 116.733

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

MMs01245858
ENAMINE-ZINC01926290