MMsINC Database Search


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MMsINC code: MMs00905555

Type: Neutral
Formula: C₂₀H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(NC1CCCC1)c1cc(C(=O)Nc2ccccc2OCC)c(F)cc1

InChI:

InChI=1/C20H23FN2O4S/c1-2-27-19-10-6-5-9-18(19)22-20(24)16-13-15(11-12-17(16)21)28(25,26)23-14-7-3-4-8-14/h5-6,9-14,23H,2-4,7-8H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.675 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -4.82134	SlogP: 3.6976	Reactive groups: 0

Topological Properties
Globularity: 0.10924	Sterimol/B1: 2.313	Sterimol/B2: 3.34676	Sterimol/B3: 5.77859
Sterimol/B4: 9.39677	Sterimol/L: 17.3198

Surface and Volume Properties
Accessible surface: 670.353	Positive charged surface: 411.42	Negative charged surface: 258.933	Volume: 365.125
Hydrophobic surface: 538.329	Hydrophilic surface: 132.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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.