MMsINC Database Search


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MMsINC code: MMs02058360

Type: Neutral
Formula: C₂₀H₁₈FNO₅S

SMILES:

S(=O)(=O)(C(CNC(=O)c1ccc(OC)cc1)c1occc1)c1ccc(F)cc1

InChI:

InChI=1/C20H18FNO5S/c1-26-16-8-4-14(5-9-16)20(23)22-13-19(18-3-2-12-27-18)28(24,25)17-10-6-15(21)7-11-17/h2-12,19H,13H2,1H3,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6027 kcal/mol

Physical Properties
Molecular Weight: 403.43 g/mol	logS: -5.33087	SlogP: 3.4678	Reactive groups: 0

Topological Properties
Globularity: 0.040429	Sterimol/B1: 3.58921	Sterimol/B2: 3.71902	Sterimol/B3: 4.1416
Sterimol/B4: 6.93928	Sterimol/L: 17.1569

Surface and Volume Properties
Accessible surface: 635.72	Positive charged surface: 345.946	Negative charged surface: 289.775	Volume: 353.75
Hydrophobic surface: 540.561	Hydrophilic surface: 95.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.