MMsINC Database Search


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MMsINC code: MMs00702240

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(Cc1ccc(cc1)C)CC(=O)Nc1ccccc1C(=O)NCC=C

InChI:

InChI=1/C20H22N2O2S/c1-3-12-21-20(24)17-6-4-5-7-18(17)22-19(23)14-25-13-16-10-8-15(2)9-11-16/h3-11H,1,12-14H2,2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0086 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.46303	SlogP: 4.04912	Reactive groups: 0

Topological Properties
Globularity: 0.0281347	Sterimol/B1: 2.7053	Sterimol/B2: 4.39204	Sterimol/B3: 5.01967
Sterimol/B4: 6.39319	Sterimol/L: 21.4623

Surface and Volume Properties
Accessible surface: 674.291	Positive charged surface: 403.903	Negative charged surface: 270.388	Volume: 350.625
Hydrophobic surface: 517.372	Hydrophilic surface: 156.919

Pharmacophoric Properties
Hydrogen bond donors: 2	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.