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MMsINC code: MMs01869821

Type: Tautomer
Formula: C₁₆H₁₄N₄S₂

SMILES:

s1c2c(nc1SCc1nc3n(c1)C(=CC(=N3)C)C)cccc2

InChI:

InChI=1/C16H14N4S2/c1-10-7-11(2)20-8-12(18-15(20)17-10)9-21-16-19-13-5-3-4-6-14(13)22-16/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1053 kcal/mol

Physical Properties
Molecular Weight: 326.448 g/mol	logS: -5.90449	SlogP: 5.0183	Reactive groups: 0

Topological Properties
Globularity: 0.0340976	Sterimol/B1: 2.46019	Sterimol/B2: 3.89751	Sterimol/B3: 3.99017
Sterimol/B4: 6.45898	Sterimol/L: 18.8496

Surface and Volume Properties
Accessible surface: 575.77	Positive charged surface: 307.917	Negative charged surface: 267.853	Volume: 298.125
Hydrophobic surface: 430.926	Hydrophilic surface: 144.844

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

search links for this molecule:

Parent related molecule:

MMs01869820
IBS-ZINC02667905