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MMsINC code: MMs01037123

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₂S+

SMILES:

Clc1ccc(S(=O)(=O)NCC([NH+](Cc2ccccc2)C)c2ccccc2)cc1

InChI:

InChI=1/C22H23ClN2O2S/c1-25(17-18-8-4-2-5-9-18)22(19-10-6-3-7-11-19)16-24-28(26,27)21-14-12-20(23)13-15-21/h2-15,22,24H,16-17H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2453 kcal/mol

Physical Properties
Molecular Weight: 415.965 g/mol	logS: -5.36645	SlogP: 3.4364	Reactive groups: 0

Topological Properties
Globularity: 0.131656	Sterimol/B1: 2.99394	Sterimol/B2: 3.55338	Sterimol/B3: 4.88987
Sterimol/B4: 8.83659	Sterimol/L: 17.2973

Surface and Volume Properties
Accessible surface: 679.797	Positive charged surface: 369.223	Negative charged surface: 310.574	Volume: 399.25
Hydrophobic surface: 586.471	Hydrophilic surface: 93.326

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

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Parent related molecule:

MMs01037122
CHEMDIV-ZINC06809534