MMsINC Database Search


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MMsINC code: MMs00808289

Type: Neutral
Formula: C₂₀H₁₆FNO₅S

SMILES:

S1\C(=C/c2cc(OCc3ccc(F)cc3)ccc2)\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)10-14-3-2-4-16(9-14)27-12-13-5-7-15(21)8-6-13/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)=74.0093 kcal/mol

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

Topological Properties
Globularity: 0.0794583	Sterimol/B1: 2.3896	Sterimol/B2: 3.45924	Sterimol/B3: 3.70944
Sterimol/B4: 11.5743	Sterimol/L: 15.308

Surface and Volume Properties
Accessible surface: 658.289	Positive charged surface: 360.225	Negative charged surface: 298.064	Volume: 350.25
Hydrophobic surface: 497.745	Hydrophilic surface: 160.544

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

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Ions/Tautomers related molecules: no related molecules available.