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MMsINC code: MMs01949598

Type: Neutral
Formula: C₂₀H₁₆N₄OS

SMILES:

S(CC(=O)Nc1ccccc1-c1ccccc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C20H16N4OS/c25-18(13-26-20-23-17-11-6-12-21-19(17)24-20)22-16-10-5-4-9-15(16)14-7-2-1-3-8-14/h1-12H,13H2,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9788 kcal/mol

Physical Properties
Molecular Weight: 360.441 g/mol	logS: -7.82945	SlogP: 4.3557	Reactive groups: 0

Topological Properties
Globularity: 0.0207965	Sterimol/B1: 2.54597	Sterimol/B2: 2.80947	Sterimol/B3: 3.0987
Sterimol/B4: 9.44899	Sterimol/L: 18.1194

Surface and Volume Properties
Accessible surface: 624.083	Positive charged surface: 355.134	Negative charged surface: 264.992	Volume: 337.75
Hydrophobic surface: 479.529	Hydrophilic surface: 144.554

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.