MMsINC Database Search


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MMsINC code: MMs00239462

Type: Neutral
Formula: C₂₂H₂₄N₂OS

SMILES:

S(CC(=O)NCCc1ccccc1)c1nc2cc(ccc2cc1CC)C

InChI:

InChI=1/C22H24N2OS/c1-3-18-14-19-10-9-16(2)13-20(19)24-22(18)26-15-21(25)23-12-11-17-7-5-4-6-8-17/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.45 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -6.45763	SlogP: 4.55656	Reactive groups: 0

Topological Properties
Globularity: 0.0284016	Sterimol/B1: 2.56088	Sterimol/B2: 2.83007	Sterimol/B3: 4.41011
Sterimol/B4: 10.2781	Sterimol/L: 20.2576

Surface and Volume Properties
Accessible surface: 687.198	Positive charged surface: 423.568	Negative charged surface: 258.543	Volume: 369.625
Hydrophobic surface: 578.099	Hydrophilic surface: 109.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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.