MMsINC Database Search


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MMsINC code: MMs01789384

Type: Neutral
Formula: C₁₇H₁₂N₅S₂+

SMILES:

s1cccc1-c1c(C#N)c([nH+]c(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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5928 kcal/mol

Physical Properties
Molecular Weight: 350.45 g/mol	logS: -4.88062	SlogP: 3.50847	Reactive groups: 0

Topological Properties
Globularity: 0.0381397	Sterimol/B1: 3.23991	Sterimol/B2: 3.36358	Sterimol/B3: 3.74877
Sterimol/B4: 7.2717	Sterimol/L: 16.7845

Surface and Volume Properties
Accessible surface: 594.077	Positive charged surface: 317.023	Negative charged surface: 277.055	Volume: 317.25
Hydrophobic surface: 350.22	Hydrophilic surface: 243.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01789385
IBS-ZINC02118283