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MMsINC code: MMs01710714

Type: Neutral
Formula: C₁₆H₂₅ClN₃O₃S+

SMILES:

Clc1cc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)NC(CC)C)ccc1

InChI:

InChI=1/C16H24ClN3O3S/c1-3-13(2)18-16(21)12-19-7-9-20(10-8-19)24(22,23)15-6-4-5-14(17)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,18,21)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5101 kcal/mol

Physical Properties
Molecular Weight: 374.913 g/mol	logS: -3.08383	SlogP: 0.1439	Reactive groups: 0

Topological Properties
Globularity: 0.125145	Sterimol/B1: 3.19471	Sterimol/B2: 3.30901	Sterimol/B3: 6.51698
Sterimol/B4: 6.94024	Sterimol/L: 15.0922

Surface and Volume Properties
Accessible surface: 616.144	Positive charged surface: 377.483	Negative charged surface: 238.66	Volume: 348.375
Hydrophobic surface: 460.541	Hydrophilic surface: 155.603

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

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

MMs01710715
ENAMINE-ZINC06882131