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MMsINC code: MMs00901319

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-15(2)12-13-21-20(23)18-8-6-17(7-9-18)14-22-26(24,25)19-10-4-16(3)5-11-19/h4-11,15,22H,12-14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6578 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -5.17023	SlogP: 3.51582	Reactive groups: 0

Topological Properties
Globularity: 0.0281271	Sterimol/B1: 2.36816	Sterimol/B2: 3.22229	Sterimol/B3: 4.43391
Sterimol/B4: 6.42351	Sterimol/L: 22.5393

Surface and Volume Properties
Accessible surface: 692.375	Positive charged surface: 411.598	Negative charged surface: 280.777	Volume: 366.375
Hydrophobic surface: 523.397	Hydrophilic surface: 168.978

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.