MMsINC Database Search


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MMsINC code: MMs00163604

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc2OCCOc2cc1)c1ccc(cc1)CC)C

InChI:

InChI=1/C19H22N2O5S/c1-3-14-4-7-16(8-5-14)21(27(2,23)24)13-19(22)20-15-6-9-17-18(12-15)26-11-10-25-17/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.31 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.53361	SlogP: 2.42487	Reactive groups: 0

Topological Properties
Globularity: 0.0745688	Sterimol/B1: 2.52471	Sterimol/B2: 3.7618	Sterimol/B3: 4.06718
Sterimol/B4: 9.01888	Sterimol/L: 18.0257

Surface and Volume Properties
Accessible surface: 645.889	Positive charged surface: 425.828	Negative charged surface: 220.061	Volume: 355.375
Hydrophobic surface: 513.632	Hydrophilic surface: 132.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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.