MMsINC Database Search


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MMsINC code: MMs02120689

Type: Neutral
Formula: C₂₂H₁₈N₂OS

SMILES:

s1cccc1-c1nc(ncc1)-c1ccc(OCc2ccc(cc2)C)cc1

InChI:

InChI=1/C22H18N2OS/c1-16-4-6-17(7-5-16)15-25-19-10-8-18(9-11-19)22-23-13-12-20(24-22)21-3-2-14-26-21/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5692 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -7.28333	SlogP: 6.02592	Reactive groups: 0

Topological Properties
Globularity: 0.0209885	Sterimol/B1: 3.61682	Sterimol/B2: 3.61854	Sterimol/B3: 5.09644
Sterimol/B4: 5.74088	Sterimol/L: 20.9578

Surface and Volume Properties
Accessible surface: 654.293	Positive charged surface: 349.227	Negative charged surface: 299.53	Volume: 351.875
Hydrophobic surface: 618.49	Hydrophilic surface: 35.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.