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MMsINC code: MMs01304869

Type: Ionized
Formula: C₁₇H₂₇ClN₃O₄S+

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C17H26ClN3O4S/c1-3-21(4-2)26(23,24)16-13-14(5-6-15(16)18)17(22)19-7-8-20-9-11-25-12-10-20/h5-6,13H,3-4,7-12H2,1-2H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6581 kcal/mol

Physical Properties
Molecular Weight: 404.939 g/mol	logS: -2.99826	SlogP: 0.0154	Reactive groups: 0

Topological Properties
Globularity: 0.0627716	Sterimol/B1: 2.4281	Sterimol/B2: 5.54651	Sterimol/B3: 5.59941
Sterimol/B4: 5.75163	Sterimol/L: 17.2672

Surface and Volume Properties
Accessible surface: 658.783	Positive charged surface: 453.299	Negative charged surface: 205.484	Volume: 371.625
Hydrophobic surface: 482.209	Hydrophilic surface: 176.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01304868
ENAMINE-ZINC03202742