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MMsINC code: MMs01658833

Type: Neutral
Formula: C₂₂H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(NCCCC)c1cc2[nH+]c(n(c2cc1)CCCC)COc1ccccc1

InChI:

InChI=1/C22H29N3O3S/c1-3-5-14-23-29(26,27)19-12-13-21-20(16-19)24-22(25(21)15-6-4-2)17-28-18-10-8-7-9-11-18/h7-13,16,23H,3-6,14-15,17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1718 kcal/mol

Physical Properties
Molecular Weight: 416.566 g/mol	logS: -5.25068	SlogP: 4.4457	Reactive groups: 0

Topological Properties
Globularity: 0.120938	Sterimol/B1: 2.56621	Sterimol/B2: 4.03927	Sterimol/B3: 7.32449
Sterimol/B4: 8.38492	Sterimol/L: 20.3313

Surface and Volume Properties
Accessible surface: 756.451	Positive charged surface: 503.112	Negative charged surface: 253.338	Volume: 412.875
Hydrophobic surface: 566.984	Hydrophilic surface: 189.467

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

MMs01658834
ENAMINE-ZINC06143721