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MMsINC code: MMs00882402

Type: Ionized
Formula: C₂₂H₂₅N₂O₂S+

SMILES:

S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C22H24N2O2S/c1-3-24(4-2)22-19-15-9-11-16-10-8-14-18(20(16)19)21(22)23-27(25,26)17-12-6-5-7-13-17/h5-15,21-23H,3-4H2,1-2H3/p+1/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3145 kcal/mol

Physical Properties
Molecular Weight: 381.52 g/mol	logS: -5.51896	SlogP: 3.0298	Reactive groups: 0

Topological Properties
Globularity: 0.170689	Sterimol/B1: 2.43799	Sterimol/B2: 4.0587	Sterimol/B3: 4.5842
Sterimol/B4: 7.77461	Sterimol/L: 15.0265

Surface and Volume Properties
Accessible surface: 573.404	Positive charged surface: 335.46	Negative charged surface: 232.156	Volume: 374.75
Hydrophobic surface: 473.875	Hydrophilic surface: 99.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00882401
CHEMDIV-ZINC02500447