MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01710545

Type: Ionized
Formula: C₂₄H₂₄N₃OS+

SMILES:

s1c2c(nc1-c1ccccc1C(=O)NCc1ccccc1C[NH+](C)C)cccc2

InChI:

InChI=1/C24H23N3OS/c1-27(2)16-18-10-4-3-9-17(18)15-25-23(28)19-11-5-6-12-20(19)24-26-21-13-7-8-14-22(21)29-24/h3-14H,15-16H2,1-2H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6879 kcal/mol

Physical Properties
Molecular Weight: 402.542 g/mol	logS: -6.51674	SlogP: 4.0706	Reactive groups: 0

Topological Properties
Globularity: 0.237043	Sterimol/B1: 2.53593	Sterimol/B2: 5.64801	Sterimol/B3: 6.41983
Sterimol/B4: 8.40816	Sterimol/L: 13.5202

Surface and Volume Properties
Accessible surface: 630.01	Positive charged surface: 393.648	Negative charged surface: 236.362	Volume: 401.125
Hydrophobic surface: 556.705	Hydrophilic surface: 73.305

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

search links for this molecule:

Parent related molecule:

MMs01710544
ENAMINE-ZINC06882021