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MMsINC code: MMs00894580

Type: Ionized
Formula: C₂₀H₂₄ClN₂O₅S+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)c2cc(OC)ccc2OC)cc1

InChI:

InChI=1/C20H23ClN2O5S/c1-27-16-5-8-20(28-2)18(13-16)19(24)14-22-9-11-23(12-10-22)29(25,26)17-6-3-15(21)4-7-17/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.209 kcal/mol

Physical Properties
Molecular Weight: 439.94 g/mol	logS: -4.25508	SlogP: 1.1293	Reactive groups: 0

Topological Properties
Globularity: 0.154569	Sterimol/B1: 2.80589	Sterimol/B2: 4.24449	Sterimol/B3: 6.08449
Sterimol/B4: 8.56507	Sterimol/L: 16.5345

Surface and Volume Properties
Accessible surface: 687.555	Positive charged surface: 440.732	Negative charged surface: 246.822	Volume: 394.75
Hydrophobic surface: 568.894	Hydrophilic surface: 118.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00894579
CHEMDIV-ZINC02939328