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MMsINC code: MMs02035050

Type: Ionized
Formula: C₂₄H₂₇N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C24H26N2O2S/c1-20-9-8-14-23(19-20)29(27,28)26-17-15-25(16-18-26)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,19,24H,15-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.963 kcal/mol

Physical Properties
Molecular Weight: 407.558 g/mol	logS: -5.3305	SlogP: 2.76932	Reactive groups: 0

Topological Properties
Globularity: 0.141991	Sterimol/B1: 3.3968	Sterimol/B2: 4.48308	Sterimol/B3: 6.08316
Sterimol/B4: 7.46207	Sterimol/L: 15.78

Surface and Volume Properties
Accessible surface: 677.707	Positive charged surface: 405.317	Negative charged surface: 272.39	Volume: 407.375
Hydrophobic surface: 604.061	Hydrophilic surface: 73.646

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:

MMs02035049
IFLAB-ZINC04276604