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MMsINC code: MMs01604819

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

S(CC(=O)NC(C)(C)C)c1ncc(n1-c1ccccc1OC)-c1ccccc1

InChI:

InChI=1/C22H25N3O2S/c1-22(2,3)24-20(26)15-28-21-23-14-18(16-10-6-5-7-11-16)25(21)17-12-8-9-13-19(17)27-4/h5-14H,15H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.076 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -6.92987	SlogP: 4.5547	Reactive groups: 0

Topological Properties
Globularity: 0.0819826	Sterimol/B1: 4.21493	Sterimol/B2: 4.93782	Sterimol/B3: 5.71025
Sterimol/B4: 6.25244	Sterimol/L: 18.9384

Surface and Volume Properties
Accessible surface: 683.666	Positive charged surface: 459.968	Negative charged surface: 223.698	Volume: 387.875
Hydrophobic surface: 558.47	Hydrophilic surface: 125.196

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

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Ions/Tautomers related molecules: no related molecules available.