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MMsINC code: MMs01466018

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)NCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8779 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.20558	SlogP: 2.1947	Reactive groups: 0

Topological Properties
Globularity: 0.0411814	Sterimol/B1: 3.49622	Sterimol/B2: 4.01867	Sterimol/B3: 4.78478
Sterimol/B4: 4.88337	Sterimol/L: 22.0455

Surface and Volume Properties
Accessible surface: 680.964	Positive charged surface: 427.072	Negative charged surface: 253.892	Volume: 360.375
Hydrophobic surface: 518.215	Hydrophilic surface: 162.749

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.