MMsINC Database Search


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MMsINC code: MMs00164584

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Cc1ccccc1)c1nc2c(n1CCOc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C23H22N2O4S/c1-28-19-11-13-20(14-12-19)29-16-15-25-22-10-6-5-9-21(22)24-23(25)30(26,27)17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.05 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -6.10402	SlogP: 4.6306	Reactive groups: 0

Topological Properties
Globularity: 0.151224	Sterimol/B1: 1.969	Sterimol/B2: 4.16907	Sterimol/B3: 6.51643
Sterimol/B4: 10.6186	Sterimol/L: 16.021

Surface and Volume Properties
Accessible surface: 698.482	Positive charged surface: 402.831	Negative charged surface: 295.651	Volume: 392.375
Hydrophobic surface: 610.737	Hydrophilic surface: 87.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.