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MMsINC code: MMs02140295

Type: Neutral
Formula: C₂₀H₁₇N₄S+

SMILES:

S=C(Nc1ccccc1-c1[nH+]c2c([nH]1)cccc2)Nc1ccccc1

InChI:

InChI=1/C20H16N4S/c25-20(21-14-8-2-1-3-9-14)24-16-11-5-4-10-15(16)19-22-17-12-6-7-13-18(17)23-19/h1-13H,(H,22,23)(H2,21,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4748 kcal/mol

Physical Properties
Molecular Weight: 345.45 g/mol	logS: -7.54966	SlogP: 4.4579	Reactive groups: 0

Topological Properties
Globularity: 0.0840134	Sterimol/B1: 3.79338	Sterimol/B2: 4.10487	Sterimol/B3: 5.23448
Sterimol/B4: 8.36373	Sterimol/L: 15.2066

Surface and Volume Properties
Accessible surface: 611.8	Positive charged surface: 338.456	Negative charged surface: 273.344	Volume: 336.875
Hydrophobic surface: 487.878	Hydrophilic surface: 123.922

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02140296
MAYBRIDGE-ZINC00144584