MMsINC Database Search


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MMsINC code: MMs01509104

Type: Neutral
Formula: C₂₀H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccccc2C(C)C)c(F)cc1

InChI:

InChI=1/C20H23FN2O4S/c1-14(2)16-5-3-4-6-19(16)22-20(24)17-13-15(7-8-18(17)21)28(25,26)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9661 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -5.0458	SlogP: 3.2223	Reactive groups: 0

Topological Properties
Globularity: 0.0576663	Sterimol/B1: 2.58636	Sterimol/B2: 2.67756	Sterimol/B3: 4.86954
Sterimol/B4: 8.90636	Sterimol/L: 16.792

Surface and Volume Properties
Accessible surface: 630.901	Positive charged surface: 388.771	Negative charged surface: 242.129	Volume: 364.125
Hydrophobic surface: 500.959	Hydrophilic surface: 129.942

Pharmacophoric Properties
Hydrogen bond donors: 1	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.