MMsINC Database Search


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MMsINC code: MMs00078626

Type: Tautomer
Formula: C₁₆H₁₃N₃S₂

SMILES:

s1c2c(nc1SCc1nc3c(n1C)cccc3)cccc2

InChI:

InChI=1/C16H13N3S2/c1-19-13-8-4-2-6-11(13)17-15(19)10-20-16-18-12-7-3-5-9-14(12)21-16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1588 kcal/mol

Physical Properties
Molecular Weight: 311.433 g/mol	logS: -5.60656	SlogP: 5.1009	Reactive groups: 0

Topological Properties
Globularity: 0.0403639	Sterimol/B1: 2.14269	Sterimol/B2: 3.907	Sterimol/B3: 3.9449
Sterimol/B4: 6.58297	Sterimol/L: 18.0084

Surface and Volume Properties
Accessible surface: 540.523	Positive charged surface: 292.895	Negative charged surface: 247.628	Volume: 285.5
Hydrophobic surface: 444.462	Hydrophilic surface: 96.061

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

MMs00078625
ASINEX-ZINC00122808