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MMsINC code: MMs01660461

Type: Neutral
Formula: C₂₀H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(NCCCC)c1cc2[nH]c([nH+]c2cc1)COc1ccccc1CC

InChI:

InChI=1/C20H25N3O3S/c1-3-5-12-21-27(24,25)16-10-11-17-18(13-16)23-20(22-17)14-26-19-9-7-6-8-15(19)4-2/h6-11,13,21H,3-5,12,14H2,1-2H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2513 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -4.98816	SlogP: 3.46817	Reactive groups: 0

Topological Properties
Globularity: 0.0662553	Sterimol/B1: 2.11943	Sterimol/B2: 2.38832	Sterimol/B3: 6.18971
Sterimol/B4: 8.79775	Sterimol/L: 19.2099

Surface and Volume Properties
Accessible surface: 693.83	Positive charged surface: 463.084	Negative charged surface: 230.746	Volume: 375.625
Hydrophobic surface: 502.229	Hydrophilic surface: 191.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01660462
ENAMINE-ZINC06277176