MMsINC Database Search


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MMsINC code: MMs02592144

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)CNc1cc(ccc1)C

InChI:

InChI=1/C22H22N2O3S/c1-3-27-22(26)20-18(16-9-5-4-6-10-16)14-28-21(20)24-19(25)13-23-17-11-7-8-15(2)12-17/h4-12,14,23H,3,13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.948 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.75202	SlogP: 4.95082	Reactive groups: 0

Topological Properties
Globularity: 0.028419	Sterimol/B1: 2.09922	Sterimol/B2: 2.50234	Sterimol/B3: 4.94037
Sterimol/B4: 9.12834	Sterimol/L: 20.9579

Surface and Volume Properties
Accessible surface: 699.783	Positive charged surface: 406.459	Negative charged surface: 293.324	Volume: 380.875
Hydrophobic surface: 596.389	Hydrophilic surface: 103.394

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.