MMsINC Database Search


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MMsINC code: MMs00985675

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C22H24N2O4S/c1-14-9-15(2)11-18(10-14)23-21(25)13-29(26,27)12-20-17(4)28-22(24-20)19-8-6-5-7-16(19)3/h5-11H,12-13H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2737 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -6.8543	SlogP: 4.39518	Reactive groups: 0

Topological Properties
Globularity: 0.053706	Sterimol/B1: 2.22146	Sterimol/B2: 4.0664	Sterimol/B3: 6.28399
Sterimol/B4: 6.30889	Sterimol/L: 21.2441

Surface and Volume Properties
Accessible surface: 715.245	Positive charged surface: 431.064	Negative charged surface: 284.181	Volume: 388.125
Hydrophobic surface: 609.471	Hydrophilic surface: 105.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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.