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MMsINC code: MMs01678480

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C19H22N2O5S/c22-19(23)10-3-15-1-8-18(9-2-15)27(24,25)20-16-4-6-17(7-5-16)21-11-13-26-14-12-21/h1-2,4-9,20H,3,10-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.716 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.1784	SlogP: 2.34117	Reactive groups: 0

Topological Properties
Globularity: 0.0786068	Sterimol/B1: 2.81643	Sterimol/B2: 4.4222	Sterimol/B3: 4.90998
Sterimol/B4: 6.57817	Sterimol/L: 17.8128

Surface and Volume Properties
Accessible surface: 624.971	Positive charged surface: 412.593	Negative charged surface: 212.378	Volume: 350.125
Hydrophobic surface: 418.584	Hydrophilic surface: 206.387

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01678481
ENAMINE-ZINC06586431