MMsINC Database Search


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

MMsINC code: MMs01035636

Type: Neutral
Formula: C₁₈H₁₂FNO₃S

SMILES:

s1c(cc(NC(=O)c2cc(F)ccc2)c1C(O)=O)-c1ccccc1

InChI:

InChI=1/C18H12FNO3S/c19-13-8-4-7-12(9-13)17(21)20-14-10-15(24-16(14)18(22)23)11-5-2-1-3-6-11/h1-10H,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1806 kcal/mol

Physical Properties
Molecular Weight: 341.362 g/mol	logS: -5.8211	SlogP: 4.5047	Reactive groups: 0

Topological Properties
Globularity: 0.000495701	Sterimol/B1: 2.19754	Sterimol/B2: 2.2179	Sterimol/B3: 3.18361
Sterimol/B4: 8.57344	Sterimol/L: 16.7744

Surface and Volume Properties
Accessible surface: 557.694	Positive charged surface: 248.724	Negative charged surface: 308.97	Volume: 295.375
Hydrophobic surface: 440.088	Hydrophilic surface: 117.606

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01035637
CHEMDIV-ZINC06808152