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MMsINC code: MMs01744689

Type: Neutral
Formula: C₂₁H₁₆N₃S+

SMILES:

s1cccc1-c1[nH+]c([nH]c1-c1ccccc1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H15N3S/c1-2-7-14(8-3-1)19-20(18-11-6-12-25-18)24-21(23-19)16-13-22-17-10-5-4-9-15(16)17/h1-13,22H,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7449 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -7.35318	SlogP: 5.3726	Reactive groups: 0

Topological Properties
Globularity: 0.052376	Sterimol/B1: 2.91362	Sterimol/B2: 2.97725	Sterimol/B3: 4.34733
Sterimol/B4: 8.84225	Sterimol/L: 16.1776

Surface and Volume Properties
Accessible surface: 587.385	Positive charged surface: 314.553	Negative charged surface: 268.394	Volume: 333.5
Hydrophobic surface: 500.661	Hydrophilic surface: 86.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: 0

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Ions/Tautomers related molecules

MMs01744690
IBS-ZINC00520546