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MMsINC code: MMs01626341

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N2CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.775 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -5.05921	SlogP: 3.70082	Reactive groups: 0

Topological Properties
Globularity: 0.146016	Sterimol/B1: 2.42797	Sterimol/B2: 2.54846	Sterimol/B3: 6.46718
Sterimol/B4: 10.0308	Sterimol/L: 15.3838

Surface and Volume Properties
Accessible surface: 638.131	Positive charged surface: 412.073	Negative charged surface: 214.666	Volume: 378.5
Hydrophobic surface: 550.109	Hydrophilic surface: 88.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01626342
ENAMINE-ZINC05602372