MMsINC Database Search


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MMsINC code: MMs01288217

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)NCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8189 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.58077	SlogP: 1.6691	Reactive groups: 0

Topological Properties
Globularity: 0.0369685	Sterimol/B1: 3.10479	Sterimol/B2: 3.93657	Sterimol/B3: 4.05083
Sterimol/B4: 6.57843	Sterimol/L: 20.4241

Surface and Volume Properties
Accessible surface: 670.243	Positive charged surface: 425.864	Negative charged surface: 244.379	Volume: 354.625
Hydrophobic surface: 539.608	Hydrophilic surface: 130.635

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.