MMsINC Database Search


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MMsINC code: MMs01495754

Type: Neutral
Formula: C₂₀H₂₄FNO₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCc1cc(F)c(OC)cc1)=O

InChI:

InChI=1/C20H24FNO5S/c1-5-22(6-2)28(24,25)19-12-16(9-7-14(19)3)20(23)27-13-15-8-10-18(26-4)17(21)11-15/h7-12H,5-6,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7906 kcal/mol

Physical Properties
Molecular Weight: 409.478 g/mol	logS: -4.60832	SlogP: 3.79662	Reactive groups: 0

Topological Properties
Globularity: 0.0710412	Sterimol/B1: 2.53455	Sterimol/B2: 2.63858	Sterimol/B3: 6.50291
Sterimol/B4: 7.56446	Sterimol/L: 19.3083

Surface and Volume Properties
Accessible surface: 670.066	Positive charged surface: 420.34	Negative charged surface: 249.726	Volume: 374.25
Hydrophobic surface: 538.285	Hydrophilic surface: 131.781

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.