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MMsINC code: MMs00236740

Type: Neutral
Formula: C₂₀H₁₉N₄S+

SMILES:

S(Cc1cccnc1)c1ncc(cc1)-c1[nH+]c2cc(C)c(cc2[nH]1)C

InChI:

InChI=1/C20H18N4S/c1-13-8-17-18(9-14(13)2)24-20(23-17)16-5-6-19(22-11-16)25-12-15-4-3-7-21-10-15/h3-11H,12H2,1-2H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0385 kcal/mol

Physical Properties
Molecular Weight: 347.466 g/mol	logS: -5.99797	SlogP: 4.61454	Reactive groups: 0

Topological Properties
Globularity: 0.0193282	Sterimol/B1: 2.51792	Sterimol/B2: 3.24217	Sterimol/B3: 3.84077
Sterimol/B4: 6.44351	Sterimol/L: 21.3346

Surface and Volume Properties
Accessible surface: 630.601	Positive charged surface: 421.848	Negative charged surface: 208.753	Volume: 342.25
Hydrophobic surface: 501.432	Hydrophilic surface: 129.169

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00236741
ASINEX-ZINC01329613