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MMsINC code: MMs01709636

Type: Neutral
Formula: C₁₈H₂₀ClF₂N₂O₃S+

SMILES:

Clc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3cc(F)c(F)cc3)CC2)cc1

InChI:

InChI=1/C18H19ClF2N2O3S/c19-14-1-3-15(4-2-14)26-12-11-22-7-9-23(10-8-22)27(24,25)16-5-6-17(20)18(21)13-16/h1-6,13H,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9885 kcal/mol

Physical Properties
Molecular Weight: 417.884 g/mol	logS: -4.48975	SlogP: 1.5864	Reactive groups: 0

Topological Properties
Globularity: 0.116766	Sterimol/B1: 3.34114	Sterimol/B2: 3.96172	Sterimol/B3: 4.34966
Sterimol/B4: 6.16833	Sterimol/L: 17.4724

Surface and Volume Properties
Accessible surface: 622.323	Positive charged surface: 325.35	Negative charged surface: 296.973	Volume: 355
Hydrophobic surface: 539.957	Hydrophilic surface: 82.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01709637
ENAMINE-ZINC06881374