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MMsINC code: MMs02521432

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S=C1Nc2ncccc2C(=O)N1CCCN(Cc1ccccc1)C

InChI:

InChI=1/C18H20N4OS/c1-21(13-14-7-3-2-4-8-14)11-6-12-22-17(23)15-9-5-10-19-16(15)20-18(22)24/h2-5,7-10H,6,11-13H2,1H3,(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6151 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -3.98755	SlogP: 3.0227	Reactive groups: 0

Topological Properties
Globularity: 0.0672324	Sterimol/B1: 2.57134	Sterimol/B2: 4.32547	Sterimol/B3: 4.65831
Sterimol/B4: 5.96121	Sterimol/L: 18.0661

Surface and Volume Properties
Accessible surface: 596.134	Positive charged surface: 383.665	Negative charged surface: 212.469	Volume: 327.625
Hydrophobic surface: 446.699	Hydrophilic surface: 149.435

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

MMs02521433
NIH-ZINC00424570