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MMsINC code: MMs02151285

Type: Neutral
Formula: C₂₀H₁₇N₅OS

SMILES:

S(CC(=O)C)c1nc(Nc2ccccc2)c2c(n1)n(nc2)-c1ccccc1

InChI:

InChI=1/C20H17N5OS/c1-14(26)13-27-20-23-18(22-15-8-4-2-5-9-15)17-12-21-25(19(17)24-20)16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3577 kcal/mol

Physical Properties
Molecular Weight: 375.456 g/mol	logS: -6.94626	SlogP: 4.2402	Reactive groups: 1

Topological Properties
Globularity: 0.0266017	Sterimol/B1: 2.77902	Sterimol/B2: 2.7917	Sterimol/B3: 3.0322
Sterimol/B4: 8.81178	Sterimol/L: 16.9973

Surface and Volume Properties
Accessible surface: 610.684	Positive charged surface: 338.579	Negative charged surface: 266.914	Volume: 349.5
Hydrophobic surface: 486.563	Hydrophilic surface: 124.121

Pharmacophoric Properties
Hydrogen bond donors: 1	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.