MMsINC Database Search


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

MMsINC code: MMs00650600

Type: Neutral
Formula: C₁₉H₁₄FNO₃S

SMILES:

s1cccc1C(=O)Nc1ccc(OCC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C19H14FNO3S/c20-14-5-3-13(4-6-14)17(22)12-24-16-9-7-15(8-10-16)21-19(23)18-2-1-11-25-18/h1-11H,12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9654 kcal/mol

Physical Properties
Molecular Weight: 355.389 g/mol	logS: -5.60615	SlogP: 4.4012	Reactive groups: 0

Topological Properties
Globularity: 0.00753263	Sterimol/B1: 2.21994	Sterimol/B2: 3.30029	Sterimol/B3: 4.08065
Sterimol/B4: 4.74635	Sterimol/L: 20.7742

Surface and Volume Properties
Accessible surface: 599.791	Positive charged surface: 279.45	Negative charged surface: 320.341	Volume: 317.25
Hydrophobic surface: 515.072	Hydrophilic surface: 84.719

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.