MMsINC Database Search


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MMsINC code: MMs01060349

Type: Ionized
Formula: C₁₈H₂₂N₃OS+

SMILES:

s1c(ccc1-n1c2c(cc1C)cccc2)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C18H21N3OS/c1-13-12-14-6-4-5-7-15(14)21(13)17-9-8-16(23-17)18(22)19-10-11-20(2)3/h4-9,12H,10-11H2,1-3H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3277 kcal/mol

Physical Properties
Molecular Weight: 328.46 g/mol	logS: -3.8436	SlogP: 1.87472	Reactive groups: 0

Topological Properties
Globularity: 0.0447516	Sterimol/B1: 2.05111	Sterimol/B2: 2.82092	Sterimol/B3: 4.24525
Sterimol/B4: 8.37931	Sterimol/L: 17.5286

Surface and Volume Properties
Accessible surface: 605.518	Positive charged surface: 398.786	Negative charged surface: 201.307	Volume: 331
Hydrophobic surface: 494.937	Hydrophilic surface: 110.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01060348
CHEMDIV-ZINC06914075