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MMsINC code: MMs00647572

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S=C(Nc1ccc(OCc2ccccc2)cc1)NC(=O)CC(C)(C)C

InChI:

InChI=1/C20H24N2O2S/c1-20(2,3)13-18(23)22-19(25)21-16-9-11-17(12-10-16)24-14-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.247 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -6.62353	SlogP: 4.7812	Reactive groups: 0

Topological Properties
Globularity: 0.0299341	Sterimol/B1: 2.46277	Sterimol/B2: 2.68546	Sterimol/B3: 4.72913
Sterimol/B4: 5.42529	Sterimol/L: 21.7648

Surface and Volume Properties
Accessible surface: 657.401	Positive charged surface: 403.35	Negative charged surface: 254.051	Volume: 352.5
Hydrophobic surface: 499.473	Hydrophilic surface: 157.928

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.