MMsINC Database Search


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MMsINC code: MMs02151413

Type: Neutral
Formula: C₁₈H₁₂N₈S

SMILES:

S(c1nnc(n1-c1ccccc1)-c1ccncc1)c1nc(N)c(cn1)C#N

InChI:

InChI=1/C18H12N8S/c19-10-13-11-22-17(23-15(13)20)27-18-25-24-16(12-6-8-21-9-7-12)26(18)14-4-2-1-3-5-14/h1-9,11H,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.453 kcal/mol

Physical Properties
Molecular Weight: 372.416 g/mol	logS: -6.46344	SlogP: 2.72438	Reactive groups: 0

Topological Properties
Globularity: 0.0318946	Sterimol/B1: 2.36995	Sterimol/B2: 3.36949	Sterimol/B3: 3.51165
Sterimol/B4: 9.44384	Sterimol/L: 17.0166

Surface and Volume Properties
Accessible surface: 598.077	Positive charged surface: 365.218	Negative charged surface: 232.858	Volume: 330.625
Hydrophobic surface: 379.021	Hydrophilic surface: 219.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.