MMsINC Database Search


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MMsINC code: MMs02989888

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(CC(=O)Nc1ccc(cc1C)C)CC(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O4S/c1-15-7-10-20(16(2)11-15)24-22(26)14-29(27,28)13-21(25)23-19-9-8-17-5-3-4-6-18(17)12-19/h3-12H,13-14H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6812 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -6.20684	SlogP: 3.44864	Reactive groups: 0

Topological Properties
Globularity: 0.0188874	Sterimol/B1: 2.76904	Sterimol/B2: 2.99625	Sterimol/B3: 3.73623
Sterimol/B4: 6.5643	Sterimol/L: 22.3221

Surface and Volume Properties
Accessible surface: 701.81	Positive charged surface: 397.279	Negative charged surface: 294.87	Volume: 379.875
Hydrophobic surface: 575.766	Hydrophilic surface: 126.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.