MMsINC Database Search


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MMsINC code: MMs01615312

Type: Neutral
Formula: C₂₁H₁₂N₆OS

SMILES:

s1cccc1C(=O)Nc1ccc[n+](c1)-c1nc2c(nc1[C-](C#N)C#N)cccc2

InChI:

InChI=1/C21H12N6OS/c22-11-14(12-23)19-20(26-17-7-2-1-6-16(17)25-19)27-9-3-5-15(13-27)24-21(28)18-8-4-10-29-18/h1-10,13H,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.336 kcal/mol

Physical Properties
Molecular Weight: 396.434 g/mol	logS: -4.01414	SlogP: 3.19006	Reactive groups: 0

Topological Properties
Globularity: 0.0388348	Sterimol/B1: 3.09988	Sterimol/B2: 3.25506	Sterimol/B3: 3.99312
Sterimol/B4: 8.85518	Sterimol/L: 18.0182

Surface and Volume Properties
Accessible surface: 634.257	Positive charged surface: 314.119	Negative charged surface: 320.137	Volume: 354.375
Hydrophobic surface: 414.728	Hydrophilic surface: 219.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 1
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: no related molecules available.