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MMsINC code: MMs00236649

Type: Neutral
Formula: C₁₉H₂₀N₄OS

SMILES:

S(CC(=O)NC1CC1)c1ncccc1-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C19H20N4OS/c1-11-8-15-16(9-12(11)2)23-18(22-15)14-4-3-7-20-19(14)25-10-17(24)21-13-5-6-13/h3-4,7-9,13H,5-6,10H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2067 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -6.23755	SlogP: 3.61244	Reactive groups: 0

Topological Properties
Globularity: 0.0132678	Sterimol/B1: 2.71688	Sterimol/B2: 2.93003	Sterimol/B3: 4.06434
Sterimol/B4: 8.97386	Sterimol/L: 17.8033

Surface and Volume Properties
Accessible surface: 638.453	Positive charged surface: 417.505	Negative charged surface: 220.947	Volume: 339.5
Hydrophobic surface: 491.488	Hydrophilic surface: 146.965

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.