MMsINC Database Search


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MMsINC code: MMs01714658

Type: Neutral
Formula: C₁₈H₂₀ClFN₂O₄S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccccc1F)CC(=O)NCCOC

InChI:

InChI=1/C18H20ClFN2O4S/c1-26-11-10-21-18(23)13-22(12-14-6-2-3-7-15(14)19)27(24,25)17-9-5-4-8-16(17)20/h2-9H,10-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5151 kcal/mol

Physical Properties
Molecular Weight: 414.885 g/mol	logS: -4.41082	SlogP: 2.699	Reactive groups: 0

Topological Properties
Globularity: 0.120923	Sterimol/B1: 4.2819	Sterimol/B2: 4.54098	Sterimol/B3: 5.28914
Sterimol/B4: 9.7879	Sterimol/L: 14.2866

Surface and Volume Properties
Accessible surface: 643.489	Positive charged surface: 377.01	Negative charged surface: 266.48	Volume: 357.625
Hydrophobic surface: 556.685	Hydrophilic surface: 86.804

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.