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MMsINC code: MMs01438370

Type: Neutral
Formula: C₂₂H₂₆ClN₂O₃S+

SMILES:

Clc1ccc(S(=O)(=O)CCC(=O)N2CC[NH+](CC2)C\C=C\c2ccccc2)cc1

InChI:

InChI=1/C22H25ClN2O3S/c23-20-8-10-21(11-9-20)29(27,28)18-12-22(26)25-16-14-24(15-17-25)13-4-7-19-5-2-1-3-6-19/h1-11H,12-18H2/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5909 kcal/mol

Physical Properties
Molecular Weight: 433.98 g/mol	logS: -4.50442	SlogP: 1.9443	Reactive groups: 0

Topological Properties
Globularity: 0.0288801	Sterimol/B1: 2.9775	Sterimol/B2: 3.64906	Sterimol/B3: 3.69584
Sterimol/B4: 6.95235	Sterimol/L: 24.5836

Surface and Volume Properties
Accessible surface: 739.638	Positive charged surface: 422.817	Negative charged surface: 316.822	Volume: 410.625
Hydrophobic surface: 616.72	Hydrophilic surface: 122.918

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01438371
ENAMINE-ZINC03432189