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MMsINC code: MMs02861422

Type: Ionized
Formula: C₂₂H₃₂NOS+

SMILES:

S(CCCC)c1ccc(cc1C)C(OCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C22H31NOS/c1-5-6-16-25-21-13-12-20(17-18(21)2)22(24-15-14-23(3)4)19-10-8-7-9-11-19/h7-13,17,22H,5-6,14-16H2,1-4H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4301 kcal/mol

Physical Properties
Molecular Weight: 358.57 g/mol	logS: -5.36855	SlogP: 4.23322	Reactive groups: 0

Topological Properties
Globularity: 0.124949	Sterimol/B1: 3.15778	Sterimol/B2: 5.19165	Sterimol/B3: 6.36038
Sterimol/B4: 7.74183	Sterimol/L: 17.8418

Surface and Volume Properties
Accessible surface: 710.768	Positive charged surface: 525.904	Negative charged surface: 184.865	Volume: 395.375
Hydrophobic surface: 610.749	Hydrophilic surface: 100.019

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02861421
PUBCHEM-ZINC02036780