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MMsINC code: MMs02170085

Type: Neutral
Formula: C₂₃H₂₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N2CCN(CC2)Cc2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C23H25N3O2S/c27-29(28,23-9-5-2-6-10-23)24-21-11-13-22(14-12-21)26-17-15-25(16-18-26)19-20-7-3-1-4-8-20/h1-14,24H,15-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.434 kcal/mol

Physical Properties
Molecular Weight: 407.538 g/mol	logS: -4.78876	SlogP: 4.076	Reactive groups: 0

Topological Properties
Globularity: 0.0898368	Sterimol/B1: 3.31612	Sterimol/B2: 3.92446	Sterimol/B3: 4.00068
Sterimol/B4: 7.37319	Sterimol/L: 17.3554

Surface and Volume Properties
Accessible surface: 675.372	Positive charged surface: 418.005	Negative charged surface: 257.366	Volume: 391.25
Hydrophobic surface: 577.834	Hydrophilic surface: 97.538

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

MMs02170086
MAYBRIDGE-ZINC04347341