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MMsINC code: MMs02157847

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

S=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H20N2O2S/c1-24-19-11-7-17(8-12-19)22-21(26)23-18-9-13-20(14-10-18)25-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.492 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -6.33735	SlogP: 5.3495	Reactive groups: 0

Topological Properties
Globularity: 0.0269385	Sterimol/B1: 2.8466	Sterimol/B2: 2.87457	Sterimol/B3: 3.67331
Sterimol/B4: 5.67352	Sterimol/L: 22.3387

Surface and Volume Properties
Accessible surface: 662.337	Positive charged surface: 400.785	Negative charged surface: 261.552	Volume: 352.5
Hydrophobic surface: 558.816	Hydrophilic surface: 103.521

Pharmacophoric Properties
Hydrogen bond donors: 2	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.