MMsINC Database Search


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MMsINC code: MMs00167840

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C19H22N2O4S/c1-14-4-3-5-17(12-14)20-19(22)16-7-6-15(2)18(13-16)26(23,24)21-8-10-25-11-9-21/h3-7,12-13H,8-11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.415 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.1943	SlogP: 2.57664	Reactive groups: 0

Topological Properties
Globularity: 0.0271707	Sterimol/B1: 3.12843	Sterimol/B2: 3.94486	Sterimol/B3: 4.42359
Sterimol/B4: 5.43161	Sterimol/L: 19.0562

Surface and Volume Properties
Accessible surface: 607.903	Positive charged surface: 373.265	Negative charged surface: 234.638	Volume: 344.875
Hydrophobic surface: 507.559	Hydrophilic surface: 100.344

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.