MMsINC Database Search


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MMsINC code: MMs01629145

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)CCc2ccccc2)ccc1

InChI:

InChI=1/C19H22N2O4S/c22-19(10-9-16-5-2-1-3-6-16)20-17-7-4-8-18(15-17)26(23,24)21-11-13-25-14-12-21/h1-8,15H,9-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3093 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.5033	SlogP: 2.27877	Reactive groups: 0

Topological Properties
Globularity: 0.0383805	Sterimol/B1: 3.56643	Sterimol/B2: 3.57835	Sterimol/B3: 4.13022
Sterimol/B4: 6.87989	Sterimol/L: 19.9697

Surface and Volume Properties
Accessible surface: 641.231	Positive charged surface: 411.586	Negative charged surface: 229.645	Volume: 345
Hydrophobic surface: 532.493	Hydrophilic surface: 108.738

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.