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MMsINC code: MMs00852339

Type: Neutral
Formula: C₂₀H₂₀N₃S+

SMILES:

s1c(ccc1C)-c1[nH+]c2n(C=C(C=C2)C)c1Nc1ccccc1C

InChI:

InChI=1/C20H19N3S/c1-13-8-11-18-22-19(17-10-9-15(3)24-17)20(23(18)12-13)21-16-7-5-4-6-14(16)2/h4-12,21H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4225 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -5.03145	SlogP: 5.27874	Reactive groups: 0

Topological Properties
Globularity: 0.107764	Sterimol/B1: 2.91494	Sterimol/B2: 4.34544	Sterimol/B3: 5.3116
Sterimol/B4: 8.16691	Sterimol/L: 15.1711

Surface and Volume Properties
Accessible surface: 598.58	Positive charged surface: 365.098	Negative charged surface: 233.482	Volume: 336.75
Hydrophobic surface: 554.821	Hydrophilic surface: 43.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

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

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Ions/Tautomers related molecules

MMs00852340
CHEMDIV-ZINC00427558