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MMsINC code: MMs02950822

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1

InChI:

InChI=1/C18H19ClN2O5S/c19-14-1-3-15(4-2-14)20-27(23,24)17-7-5-16(6-8-17)26-13-18(22)21-9-11-25-12-10-21/h1-8,20H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3845 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.18945	SlogP: 2.3784	Reactive groups: 0

Topological Properties
Globularity: 0.0675399	Sterimol/B1: 2.36201	Sterimol/B2: 5.60308	Sterimol/B3: 5.65744
Sterimol/B4: 5.90949	Sterimol/L: 17.7666

Surface and Volume Properties
Accessible surface: 639.968	Positive charged surface: 368.085	Negative charged surface: 271.883	Volume: 350
Hydrophobic surface: 502.737	Hydrophilic surface: 137.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.