MMsINC Database Search


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MMsINC code: MMs00418712

Type: Neutral
Formula: C₂₂H₂₀N₂O₂S

SMILES:

s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C22H20N2O2S/c1-2-26-18-10-8-17(9-11-18)23-22(25)20-14-21-19(12-13-27-21)24(20)15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8785 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.45974	SlogP: 5.6685	Reactive groups: 0

Topological Properties
Globularity: 0.0338972	Sterimol/B1: 3.37566	Sterimol/B2: 3.58562	Sterimol/B3: 4.86668
Sterimol/B4: 6.92813	Sterimol/L: 18.34

Surface and Volume Properties
Accessible surface: 645.701	Positive charged surface: 347.762	Negative charged surface: 297.939	Volume: 360.75
Hydrophobic surface: 572.44	Hydrophilic surface: 73.261

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.