MMsINC Database Search


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MMsINC code: MMs01411913

Type: Neutral
Formula: C₂₀H₂₂FNO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(OCCOc1cc(ccc1)C)=O

InChI:

InChI=1/C20H22FNO6S/c1-15-3-2-4-17(13-15)27-11-12-28-20(23)16-5-6-18(21)19(14-16)29(24,25)22-7-9-26-10-8-22/h2-6,13-14H,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9718 kcal/mol

Physical Properties
Molecular Weight: 423.461 g/mol	logS: -4.58527	SlogP: 2.39082	Reactive groups: 0

Topological Properties
Globularity: 0.0536359	Sterimol/B1: 2.10824	Sterimol/B2: 3.86942	Sterimol/B3: 4.99449
Sterimol/B4: 8.20144	Sterimol/L: 19.8814

Surface and Volume Properties
Accessible surface: 691.838	Positive charged surface: 440.948	Negative charged surface: 250.89	Volume: 372.625
Hydrophobic surface: 582.19	Hydrophilic surface: 109.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.