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MMsINC code: MMs00895588

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₄S

SMILES:

Clc1ccc(cc1)CS(=O)(=O)CCC(=O)NCCCN1CCOCC1

InChI:

InChI=1/C17H25ClN2O4S/c18-16-4-2-15(3-5-16)14-25(22,23)13-6-17(21)19-7-1-8-20-9-11-24-12-10-20/h2-5H,1,6-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3835 kcal/mol

Physical Properties
Molecular Weight: 388.916 g/mol	logS: -2.64953	SlogP: 1.7498	Reactive groups: 0

Topological Properties
Globularity: 0.024172	Sterimol/B1: 2.68187	Sterimol/B2: 2.71721	Sterimol/B3: 4.2485
Sterimol/B4: 5.10694	Sterimol/L: 23.6263

Surface and Volume Properties
Accessible surface: 682.874	Positive charged surface: 455.973	Negative charged surface: 226.901	Volume: 352.5
Hydrophobic surface: 566.133	Hydrophilic surface: 116.741

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

MMs00895589
CHEMDIV-ZINC02941317