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MMsINC code: MMs00542343

Type: Neutral
Formula: C₁₉H₂₃NO₆S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1cc(OC)c(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23NO6S/c1-4-26-17-10-7-14(11-18(17)25-3)16(12-19(21)22)20-27(23,24)15-8-5-13(2)6-9-15/h5-11,16,20H,4,12H2,1-3H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3653 kcal/mol

Physical Properties
Molecular Weight: 393.46 g/mol	logS: -3.77041	SlogP: 2.99212	Reactive groups: 0

Topological Properties
Globularity: 0.101992	Sterimol/B1: 3.60888	Sterimol/B2: 4.1303	Sterimol/B3: 5.90557
Sterimol/B4: 5.95151	Sterimol/L: 18.3697

Surface and Volume Properties
Accessible surface: 648.474	Positive charged surface: 430.164	Negative charged surface: 218.309	Volume: 357
Hydrophobic surface: 470.497	Hydrophilic surface: 177.977

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00542344
CHEMBLOCK-ZINC04111092