MMsINC Database Search


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MMsINC code: MMs01604886

Type: Neutral
Formula: C₁₈H₂₃N₃OS

SMILES:

S(CC(=O)N1CCC(CC1)C)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C18H23N3OS/c1-14-8-10-21(11-9-14)17(22)13-23-18-19-12-16(20(18)2)15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4079 kcal/mol

Physical Properties
Molecular Weight: 329.468 g/mol	logS: -5.23738	SlogP: 3.7969	Reactive groups: 0

Topological Properties
Globularity: 0.0247821	Sterimol/B1: 2.49597	Sterimol/B2: 2.93388	Sterimol/B3: 4.36846
Sterimol/B4: 5.67357	Sterimol/L: 19.7883

Surface and Volume Properties
Accessible surface: 601.971	Positive charged surface: 422.429	Negative charged surface: 179.542	Volume: 329.5
Hydrophobic surface: 497.914	Hydrophilic surface: 104.057

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.