MMsINC Database Search


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MMsINC code: MMs01705047

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

s1c(nc(C)c1C(OC(C(=O)NCc1ccc(OC)cc1)C)=O)-c1ccccc1

InChI:

InChI=1/C22H22N2O4S/c1-14-19(29-21(24-14)17-7-5-4-6-8-17)22(26)28-15(2)20(25)23-13-16-9-11-18(27-3)12-10-16/h4-12,15H,13H2,1-3H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.997 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -6.10627	SlogP: 4.25522	Reactive groups: 0

Topological Properties
Globularity: 0.0291873	Sterimol/B1: 2.00019	Sterimol/B2: 3.75575	Sterimol/B3: 4.43712
Sterimol/B4: 8.68708	Sterimol/L: 23.7685

Surface and Volume Properties
Accessible surface: 730.902	Positive charged surface: 445.774	Negative charged surface: 285.129	Volume: 387.375
Hydrophobic surface: 615.394	Hydrophilic surface: 115.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.