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MMsINC code: MMs02612461

Type: Ionized
Formula: C₁₈H₂₂ClN₄O₃S+

SMILES:

Clc1nc(ccc1)C[NH+]1CCN(CC1)C(=O)NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H21ClN4O3S/c1-14-5-7-16(8-6-14)27(25,26)21-18(24)23-11-9-22(10-12-23)13-15-3-2-4-17(19)20-15/h2-8H,9-13H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2667 kcal/mol

Physical Properties
Molecular Weight: 409.918 g/mol	logS: -3.74978	SlogP: 1.10882	Reactive groups: 0

Topological Properties
Globularity: 0.0635639	Sterimol/B1: 2.56131	Sterimol/B2: 3.38256	Sterimol/B3: 6.24437
Sterimol/B4: 6.29607	Sterimol/L: 19.5509

Surface and Volume Properties
Accessible surface: 674.856	Positive charged surface: 384.403	Negative charged surface: 290.454	Volume: 363.75
Hydrophobic surface: 538.792	Hydrophilic surface: 136.064

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:

MMs02612460
PEAKDALE-ZINC01501920