MMsINC Database Search


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MMsINC code: MMs01789385

Type: Tautomer
Formula: C₁₇H₁₁N₅S₂

SMILES:

s1cccc1-c1c(C#N)c(nc(SCc2ncccc2)c1C#N)N

InChI:

InChI=1/C17H11N5S2/c18-8-12-15(14-5-3-7-23-14)13(9-19)17(22-16(12)20)24-10-11-4-1-2-6-21-11/h1-7H,10H2,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2186 kcal/mol

Physical Properties
Molecular Weight: 349.442 g/mol	logS: -4.90501	SlogP: 4.08937	Reactive groups: 0

Topological Properties
Globularity: 0.0467638	Sterimol/B1: 2.41629	Sterimol/B2: 4.55517	Sterimol/B3: 4.82256
Sterimol/B4: 6.03619	Sterimol/L: 17.2314

Surface and Volume Properties
Accessible surface: 584.182	Positive charged surface: 309.481	Negative charged surface: 274.7	Volume: 312.75
Hydrophobic surface: 351.813	Hydrophilic surface: 232.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01789384
IBS-ZINC02118283