MMsINC Database Search


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MMsINC code: MMs01992333

Type: Neutral
Formula: C₁₈H₁₆FNO₅S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(OCC)=O)cc1)c1ccc(F)cc1

InChI:

InChI=1/C18H16FNO5S/c1-3-24-18(21)17-11(2)25-16-9-6-13(10-15(16)17)20-26(22,23)14-7-4-12(19)5-8-14/h4-10,20H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4444 kcal/mol

Physical Properties
Molecular Weight: 377.392 g/mol	logS: -5.80936	SlogP: 3.85782	Reactive groups: 0

Topological Properties
Globularity: 0.187334	Sterimol/B1: 2.3609	Sterimol/B2: 3.62089	Sterimol/B3: 6.04464
Sterimol/B4: 7.50726	Sterimol/L: 14.1957

Surface and Volume Properties
Accessible surface: 611.744	Positive charged surface: 319.403	Negative charged surface: 287.394	Volume: 321.625
Hydrophobic surface: 462.36	Hydrophilic surface: 149.384

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

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Ions/Tautomers related molecules: no related molecules available.