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MMsINC code: MMs02072535

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

S1C=C(n2cc(nc12)-c1ccccc1)CC(=O)N1CCCCC1

InChI:

InChI=1/C18H19N3OS/c22-17(20-9-5-2-6-10-20)11-15-13-23-18-19-16(12-21(15)18)14-7-3-1-4-8-14/h1,3-4,7-8,12-13H,2,5-6,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7379 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -4.49533	SlogP: 3.8568	Reactive groups: 0

Topological Properties
Globularity: 0.0677533	Sterimol/B1: 2.76904	Sterimol/B2: 3.60768	Sterimol/B3: 3.91561
Sterimol/B4: 8.83619	Sterimol/L: 15.7549

Surface and Volume Properties
Accessible surface: 573.762	Positive charged surface: 342.611	Negative charged surface: 231.151	Volume: 314.25
Hydrophobic surface: 513.593	Hydrophilic surface: 60.169

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.