MMsINC Database Search


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MMsINC code: MMs00065772

Type: Tautomer
Formula: C₁₅H₉N₃OS

SMILES:

S\1c2n(c3c(n2)cccc3)C(=O)/C/1=C\c1ccncc1

InChI:

InChI=1/C15H9N3OS/c19-14-13(9-10-5-7-16-8-6-10)20-15-17-11-3-1-2-4-12(11)18(14)15/h1-9H/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2362 kcal/mol

Physical Properties
Molecular Weight: 279.323 g/mol	logS: -4.3433	SlogP: 3.2183	Reactive groups: 0

Topological Properties
Globularity: 0.00534907	Sterimol/B1: 2.48344	Sterimol/B2: 2.48866	Sterimol/B3: 3.80956
Sterimol/B4: 4.3241	Sterimol/L: 16.2664

Surface and Volume Properties
Accessible surface: 478.54	Positive charged surface: 265.844	Negative charged surface: 212.696	Volume: 247.375
Hydrophobic surface: 379.796	Hydrophilic surface: 98.744

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00065771
ASINEX-ZINC00053239