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MMsINC code: MMs01632812

Type: Neutral
Formula: C₂₀H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCN(CC1)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H27N3O3S/c1-17-3-9-20(10-4-17)27(24,25)21-11-12-22-13-15-23(16-14-22)18-5-7-19(26-2)8-6-18/h3-10,21H,11-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6562 kcal/mol

Physical Properties
Molecular Weight: 390.528 g/mol	logS: -3.49125	SlogP: 0.68702	Reactive groups: 0

Topological Properties
Globularity: 0.0554056	Sterimol/B1: 2.36008	Sterimol/B2: 3.62148	Sterimol/B3: 4.22334
Sterimol/B4: 8.05156	Sterimol/L: 21.5862

Surface and Volume Properties
Accessible surface: 698.718	Positive charged surface: 485.457	Negative charged surface: 213.262	Volume: 383.5
Hydrophobic surface: 573.336	Hydrophilic surface: 125.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01632813
ENAMINE-ZINC05687640