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MMsINC code: MMs00369142

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)Cc2cc(OC)c(OCC)cc2)cc1

InChI:

InChI=1/C20H25ClN2O4S/c1-3-27-19-9-4-16(14-20(19)26-2)15-22-10-12-23(13-11-22)28(24,25)18-7-5-17(21)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.69 kcal/mol

Physical Properties
Molecular Weight: 424.949 g/mol	logS: -4.27533	SlogP: 3.5202	Reactive groups: 0

Topological Properties
Globularity: 0.0802732	Sterimol/B1: 2.68036	Sterimol/B2: 4.31278	Sterimol/B3: 5.19977
Sterimol/B4: 7.90321	Sterimol/L: 18.0769

Surface and Volume Properties
Accessible surface: 687.327	Positive charged surface: 440.245	Negative charged surface: 247.082	Volume: 385
Hydrophobic surface: 586.136	Hydrophilic surface: 101.191

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00369143
ASINEX-ZINC04746442