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MMsINC code: MMs00210622

Type: Ionized
Formula: C₁₉H₂₁ClN₃O₂S+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H20ClN3O2S/c20-16-5-7-17(8-6-16)26(24,25)23-11-9-22(10-12-23)14-15-13-21-19-4-2-1-3-18(15)19/h1-8,13,21H,9-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5874 kcal/mol

Physical Properties
Molecular Weight: 390.915 g/mol	logS: -4.11287	SlogP: 2.1771	Reactive groups: 0

Topological Properties
Globularity: 0.148379	Sterimol/B1: 3.85156	Sterimol/B2: 4.2529	Sterimol/B3: 4.48361
Sterimol/B4: 7.47839	Sterimol/L: 14.6145

Surface and Volume Properties
Accessible surface: 600.505	Positive charged surface: 332.043	Negative charged surface: 265.63	Volume: 356.125
Hydrophobic surface: 471.017	Hydrophilic surface: 129.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00210621
ASINEX-ZINC00893387