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MMsINC code: MMs01443616

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₂S+

SMILES:

Clc1ccc(cc1)C[NH2+]CC(NS(=O)(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21ClN2O2S/c22-19-13-11-17(12-14-19)15-23-16-21(18-7-3-1-4-8-18)24-27(25,26)20-9-5-2-6-10-20/h1-14,21,23-24H,15-16H2/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6948 kcal/mol

Physical Properties
Molecular Weight: 401.938 g/mol	logS: -5.2355	SlogP: 3.4851	Reactive groups: 0

Topological Properties
Globularity: 0.101136	Sterimol/B1: 2.77847	Sterimol/B2: 3.56638	Sterimol/B3: 4.53657
Sterimol/B4: 9.04934	Sterimol/L: 16.5798

Surface and Volume Properties
Accessible surface: 658.757	Positive charged surface: 346.2	Negative charged surface: 312.556	Volume: 376.625
Hydrophobic surface: 587.488	Hydrophilic surface: 71.269

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

search links for this molecule:

Parent related molecule:

MMs01443615
ENAMINE-ZINC03440316