MMsINC Database Search


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MMsINC code: MMs01395433

Type: Neutral
Formula: C₂₄H₂₀FNO₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(Oc1ccc(cc1)C(=O)c1ccc(F)cc1)=O

InChI:

InChI=1/C24H20FNO5S/c25-20-9-3-17(4-10-20)23(27)18-5-11-21(12-6-18)31-24(28)19-7-13-22(14-8-19)32(29,30)26-15-1-2-16-26/h3-14H,1-2,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.812 kcal/mol

Physical Properties
Molecular Weight: 453.49 g/mol	logS: -6.33267	SlogP: 4.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0359927	Sterimol/B1: 2.41712	Sterimol/B2: 3.69311	Sterimol/B3: 3.95798
Sterimol/B4: 7.3238	Sterimol/L: 21.0631

Surface and Volume Properties
Accessible surface: 718.037	Positive charged surface: 386.235	Negative charged surface: 331.802	Volume: 400.625
Hydrophobic surface: 595.617	Hydrophilic surface: 122.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.