MMsINC Database Search


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MMsINC code: MMs03192148

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S=C(Nc1cc(ccc1)C(=O)C)N1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.111 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -4.01176	SlogP: 2.8032	Reactive groups: 0

Topological Properties
Globularity: 0.0419557	Sterimol/B1: 3.09483	Sterimol/B2: 3.83358	Sterimol/B3: 3.85245
Sterimol/B4: 5.48839	Sterimol/L: 18.9959

Surface and Volume Properties
Accessible surface: 594.157	Positive charged surface: 387.411	Negative charged surface: 206.746	Volume: 324.5
Hydrophobic surface: 477.337	Hydrophilic surface: 116.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.