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MMsINC code: MMs00509311

Type: Ionized
Formula: C₂₃H₂₅N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N2O2S/c26-28(27,22-14-8-3-9-15-22)25-18-16-24(17-19-25)23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,23H,16-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1374 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -4.85658	SlogP: 2.4609	Reactive groups: 0

Topological Properties
Globularity: 0.320169	Sterimol/B1: 2.37982	Sterimol/B2: 4.8659	Sterimol/B3: 5.00194
Sterimol/B4: 9.54958	Sterimol/L: 12.2657

Surface and Volume Properties
Accessible surface: 641.918	Positive charged surface: 375.97	Negative charged surface: 265.948	Volume: 388.625
Hydrophobic surface: 569.457	Hydrophilic surface: 72.461

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00509310
CHEMBLOCK-ZINC00783467