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MMsINC code: MMs01497824

Type: Neutral
Formula: C₂₀H₂₅ClN₃O₃S+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)Nc2cccc(C)c2C)cc1

InChI:

InChI=1/C20H24ClN3O3S/c1-15-4-3-5-19(16(15)2)22-20(25)14-23-10-12-24(13-11-23)28(26,27)18-8-6-17(21)7-9-18/h3-9H,10-14H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8279 kcal/mol

Physical Properties
Molecular Weight: 422.957 g/mol	logS: -4.68589	SlogP: 1.48474	Reactive groups: 0

Topological Properties
Globularity: 0.0723557	Sterimol/B1: 3.84747	Sterimol/B2: 4.25674	Sterimol/B3: 5.6147
Sterimol/B4: 5.96062	Sterimol/L: 17.7245

Surface and Volume Properties
Accessible surface: 673.253	Positive charged surface: 383.16	Negative charged surface: 290.093	Volume: 391.375
Hydrophobic surface: 560.714	Hydrophilic surface: 112.539

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

MMs01497825
ENAMINE-ZINC03539060