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MMsINC code: MMs01626342

Type: Ionized
Formula: C₂₂H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(Nc1ccc(N2CC[NH+](CC2)C)cc1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H25N3O2S/c1-17-15-20(25-13-11-24(2)12-14-25)8-10-22(17)23-28(26,27)21-9-7-18-5-3-4-6-19(18)16-21/h3-10,15-16,23H,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2765 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -5.03482	SlogP: 2.28372	Reactive groups: 0

Topological Properties
Globularity: 0.143855	Sterimol/B1: 2.27638	Sterimol/B2: 3.02614	Sterimol/B3: 6.62209
Sterimol/B4: 8.70456	Sterimol/L: 15.5386

Surface and Volume Properties
Accessible surface: 645.559	Positive charged surface: 434.632	Negative charged surface: 204.436	Volume: 386.875
Hydrophobic surface: 510.683	Hydrophilic surface: 134.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01626341
ENAMINE-ZINC05602372