MMsINC Database Search


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MMsINC code: MMs01058882

Type: Neutral
Formula: C₁₈H₁₄N₄OS

SMILES:

s1cccc1CNC(=O)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C18H14N4OS/c23-18(20-11-15-3-2-10-24-15)13-5-7-14(8-6-13)22-12-21-16-4-1-9-19-17(16)22/h1-10,12H,11H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6604 kcal/mol

Physical Properties
Molecular Weight: 334.403 g/mol	logS: -5.22207	SlogP: 3.6784	Reactive groups: 0

Topological Properties
Globularity: 0.0363405	Sterimol/B1: 2.4991	Sterimol/B2: 2.72551	Sterimol/B3: 4.36835
Sterimol/B4: 7.18701	Sterimol/L: 17.5669

Surface and Volume Properties
Accessible surface: 590.454	Positive charged surface: 329.352	Negative charged surface: 261.102	Volume: 309.5
Hydrophobic surface: 506.398	Hydrophilic surface: 84.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.