MMsINC Database Search


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MMsINC code: MMs01486749

Type: Neutral
Formula: C₂₄H₂₂FNO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(Oc1ccc(OCc2ccccc2)cc1)=O

InChI:

InChI=1/C24H22FNO6S/c25-22-11-6-19(16-23(22)33(28,29)26-12-14-30-15-13-26)24(27)32-21-9-7-20(8-10-21)31-17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.481 kcal/mol

Physical Properties
Molecular Weight: 471.505 g/mol	logS: -5.81724	SlogP: 3.9112	Reactive groups: 0

Topological Properties
Globularity: 0.0240646	Sterimol/B1: 3.65268	Sterimol/B2: 3.88614	Sterimol/B3: 4.0602
Sterimol/B4: 6.557	Sterimol/L: 24.0368

Surface and Volume Properties
Accessible surface: 753.864	Positive charged surface: 442.74	Negative charged surface: 311.124	Volume: 415.625
Hydrophobic surface: 645.052	Hydrophilic surface: 108.812

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.