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MMsINC code: MMs03212383

Type: Ionized
Formula: C₂₀H₃₂N₃O₂S+

SMILES:

S(=O)(=O)(NCCCCCCCC[NH3+])c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C20H31N3O2S/c1-23(2)19-13-9-12-18-17(19)11-10-14-20(18)26(24,25)22-16-8-6-4-3-5-7-15-21/h9-14,22H,3-8,15-16,21H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4552 kcal/mol

Physical Properties
Molecular Weight: 378.561 g/mol	logS: -4.53264	SlogP: 2.7666	Reactive groups: 0

Topological Properties
Globularity: 0.0647157	Sterimol/B1: 2.22948	Sterimol/B2: 5.04233	Sterimol/B3: 5.14526
Sterimol/B4: 9.26939	Sterimol/L: 20.7953

Surface and Volume Properties
Accessible surface: 713.178	Positive charged surface: 550.599	Negative charged surface: 155.693	Volume: 387.75
Hydrophobic surface: 552.48	Hydrophilic surface: 160.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03212382
PUBCHEM-ZINC05140665