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MMsINC code: MMs01994027

Type: Ionized
Formula: C₂₂H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)CC)c1N1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C22H25N3O2S/c1-3-17-9-10-20-19(15-17)22(25-13-11-24(2)12-14-25)21(16-23-20)28(26,27)18-7-5-4-6-8-18/h4-10,15-16H,3,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.804 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -4.87686	SlogP: 1.96467	Reactive groups: 0

Topological Properties
Globularity: 0.160978	Sterimol/B1: 4.19818	Sterimol/B2: 4.46752	Sterimol/B3: 4.59265
Sterimol/B4: 7.08766	Sterimol/L: 15.0478

Surface and Volume Properties
Accessible surface: 612.402	Positive charged surface: 426.008	Negative charged surface: 183.51	Volume: 387.5
Hydrophobic surface: 474.154	Hydrophilic surface: 138.248

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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Parent related molecule:

MMs01994026
IFLAB-ZINC02692454