MMsINC Database Search


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MMsINC code: MMs01500520

Type: Neutral
Formula: C₂₁H₂₄FNO₆S

SMILES:

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

InChI:

InChI=1/C21H24FNO6S/c1-2-16-4-3-5-18(14-16)28-12-13-29-21(24)17-6-7-19(22)20(15-17)30(25,26)23-8-10-27-11-9-23/h3-7,14-15H,2,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0318 kcal/mol

Physical Properties
Molecular Weight: 437.488 g/mol	logS: -5.10049	SlogP: 2.64477	Reactive groups: 0

Topological Properties
Globularity: 0.0505496	Sterimol/B1: 2.49458	Sterimol/B2: 4.10317	Sterimol/B3: 4.70675
Sterimol/B4: 8.87801	Sterimol/L: 19.8957

Surface and Volume Properties
Accessible surface: 723.946	Positive charged surface: 471.096	Negative charged surface: 252.85	Volume: 392
Hydrophobic surface: 590.763	Hydrophilic surface: 133.183

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.