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MMsINC code: MMs00996178

Type: Neutral
Formula: C₁₆H₁₆N₄OS

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)c1[nH]c2cccnc2n1

InChI:

InChI=1/C16H16N4OS/c1-2-11-5-7-12(8-6-11)18-14(21)10-22-16-19-13-4-3-9-17-15(13)20-16/h3-9H,2,10H2,1H3,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.053 kcal/mol

Physical Properties
Molecular Weight: 312.397 g/mol	logS: -6.39221	SlogP: 3.25107	Reactive groups: 0

Topological Properties
Globularity: 0.0149536	Sterimol/B1: 2.30949	Sterimol/B2: 3.76938	Sterimol/B3: 3.80545
Sterimol/B4: 3.87613	Sterimol/L: 20.6292

Surface and Volume Properties
Accessible surface: 584.437	Positive charged surface: 366.797	Negative charged surface: 217.639	Volume: 293.875
Hydrophobic surface: 404.636	Hydrophilic surface: 179.801

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.