MMsINC Database Search


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

MMsINC code: MMs00777395

Type: Neutral
Formula: C₂₀H₁₆FNO₅S

SMILES:

S1\C(=C/c2ccc(OCc3cc(F)ccc3)cc2)\C(=O)N(CC(OC)=O)C1=O

InChI:

InChI=1/C20H16FNO5S/c1-26-18(23)11-22-19(24)17(28-20(22)25)10-13-5-7-16(8-6-13)27-12-14-3-2-4-15(21)9-14/h2-10H,11-12H2,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3789 kcal/mol

Physical Properties
Molecular Weight: 401.414 g/mol	logS: -5.5061	SlogP: 3.8804	Reactive groups: 1

Topological Properties
Globularity: 0.0503109	Sterimol/B1: 2.49604	Sterimol/B2: 2.84212	Sterimol/B3: 4.63945
Sterimol/B4: 9.99542	Sterimol/L: 18.2552

Surface and Volume Properties
Accessible surface: 655.958	Positive charged surface: 360.551	Negative charged surface: 295.407	Volume: 347.75
Hydrophobic surface: 495.996	Hydrophilic surface: 159.962

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.