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MMsINC code: MMs01311730

Type: Neutral
Formula: C₂₂H₂₃ClN₃O₃S₂+

SMILES:

Clc1sc(S(=O)(=O)Nc2ccccc2C(=O)N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C22H22ClN3O3S2/c23-20-10-11-21(30-20)31(28,29)24-19-9-5-4-8-18(19)22(27)26-14-12-25(13-15-26)16-17-6-2-1-3-7-17/h1-11,24H,12-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8801 kcal/mol

Physical Properties
Molecular Weight: 477.029 g/mol	logS: -5.88766	SlogP: 3.0096	Reactive groups: 0

Topological Properties
Globularity: 0.0826549	Sterimol/B1: 4.91454	Sterimol/B2: 4.99156	Sterimol/B3: 5.16005
Sterimol/B4: 5.66036	Sterimol/L: 19.0613

Surface and Volume Properties
Accessible surface: 725.061	Positive charged surface: 389.133	Negative charged surface: 335.928	Volume: 422.5
Hydrophobic surface: 611.669	Hydrophilic surface: 113.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01311731
ENAMINE-ZINC03218293