MMsINC Database Search


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MMsINC code: MMs02626109

Type: Neutral
Formula: C₁₅H₂₀N₃OS+

SMILES:

s1c2cc(O)ccc2nc1N1CC[N+](CC1)(CC=C)C

InChI:

InChI=1/C15H19N3OS/c1-3-8-18(2)9-6-17(7-10-18)15-16-13-5-4-12(19)11-14(13)20-15/h3-5,11H,1,6-10H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.859 kcal/mol

Physical Properties
Molecular Weight: 290.411 g/mol	logS: -2.64977	SlogP: 2.4545	Reactive groups: 0

Topological Properties
Globularity: 0.0549162	Sterimol/B1: 2.10043	Sterimol/B2: 3.37743	Sterimol/B3: 4.44671
Sterimol/B4: 4.78601	Sterimol/L: 17.1276

Surface and Volume Properties
Accessible surface: 510.607	Positive charged surface: 352.543	Negative charged surface: 158.064	Volume: 280
Hydrophobic surface: 357.932	Hydrophilic surface: 152.675

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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Ions/Tautomers related molecules: no related molecules available.