MMsINC Database Search


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MMsINC code: MMs01299290

Type: Neutral
Formula: C₁₅H₁₂N₂S

SMILES:

S\1C=C(N/C/1=N/c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H12N2S/c1-3-7-12(8-4-1)14-11-18-15(17-14)16-13-9-5-2-6-10-13/h1-11H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9577 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -4.38873	SlogP: 4.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0346527	Sterimol/B1: 2.58464	Sterimol/B2: 2.83625	Sterimol/B3: 3.33215
Sterimol/B4: 7.47676	Sterimol/L: 14.1274

Surface and Volume Properties
Accessible surface: 473.566	Positive charged surface: 219.878	Negative charged surface: 253.688	Volume: 244.875
Hydrophobic surface: 398.975	Hydrophilic surface: 74.591

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