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MMsINC code: MMs01037103

Type: Ionized
Formula: C₂₂H₂₅N₂O₂S+

SMILES:

S(=O)(=O)(NCC([NH+](Cc1ccccc1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N2O2S/c1-24(18-19-11-5-2-6-12-19)22(20-13-7-3-8-14-20)17-23-27(25,26)21-15-9-4-10-16-21/h2-16,22-23H,17-18H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1102 kcal/mol

Physical Properties
Molecular Weight: 381.52 g/mol	logS: -4.63216	SlogP: 2.783	Reactive groups: 0

Topological Properties
Globularity: 0.258344	Sterimol/B1: 3.33403	Sterimol/B2: 5.06527	Sterimol/B3: 5.84977
Sterimol/B4: 5.96	Sterimol/L: 14.5007

Surface and Volume Properties
Accessible surface: 593.979	Positive charged surface: 342.338	Negative charged surface: 251.641	Volume: 381.625
Hydrophobic surface: 504.86	Hydrophilic surface: 89.119

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

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:

MMs01037102
CHEMDIV-ZINC06809520