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MMsINC code: MMs00236654

Type: Neutral
Formula: C₁₉H₂₂N₄OS

SMILES:

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

InChI:

InChI=1/C19H22N4OS/c1-11(2)21-17(24)10-25-19-14(6-5-7-20-19)18-22-15-8-12(3)13(4)9-16(15)23-18/h5-9,11H,10H2,1-4H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8289 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -6.33959	SlogP: 3.85844	Reactive groups: 0

Topological Properties
Globularity: 0.0199985	Sterimol/B1: 3.30077	Sterimol/B2: 3.32794	Sterimol/B3: 3.95597
Sterimol/B4: 9.18736	Sterimol/L: 17.925

Surface and Volume Properties
Accessible surface: 644.053	Positive charged surface: 430.471	Negative charged surface: 213.582	Volume: 344.375
Hydrophobic surface: 507.017	Hydrophilic surface: 137.036

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.