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MMsINC code: MMs00653192

Type: Ionized
Formula: C₁₆H₂₅ClN₃O₄S+

SMILES:

Clc1cc(S(=O)(=O)N(CC(=O)N2CC[NH+](CC2)CC)C)ccc1OC

InChI:

InChI=1/C16H24ClN3O4S/c1-4-19-7-9-20(10-8-19)16(21)12-18(2)25(22,23)13-5-6-15(24-3)14(17)11-13/h5-6,11H,4,7-10,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8163 kcal/mol

Physical Properties
Molecular Weight: 390.912 g/mol	logS: -2.49924	SlogP: -0.2839	Reactive groups: 0

Topological Properties
Globularity: 0.0738712	Sterimol/B1: 3.7284	Sterimol/B2: 4.10716	Sterimol/B3: 4.78217
Sterimol/B4: 6.21311	Sterimol/L: 17.1525

Surface and Volume Properties
Accessible surface: 611.647	Positive charged surface: 434.04	Negative charged surface: 177.607	Volume: 355.875
Hydrophobic surface: 478.659	Hydrophilic surface: 132.988

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00653191
CHEMBRIDGE-ZINC01051564