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MMsINC code: MMs00560777

Type: Neutral
Formula: C₁₇H₁₉NO₆S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1cc(OC)c(OC)cc1)c1ccccc1

InChI:

InChI=1/C17H19NO6S/c1-23-15-9-8-12(10-16(15)24-2)14(11-17(19)20)18-25(21,22)13-6-4-3-5-7-13/h3-10,14,18H,11H2,1-2H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1333 kcal/mol

Physical Properties
Molecular Weight: 365.406 g/mol	logS: -2.96928	SlogP: 2.2936	Reactive groups: 0

Topological Properties
Globularity: 0.154362	Sterimol/B1: 2.99235	Sterimol/B2: 3.49318	Sterimol/B3: 6.03491
Sterimol/B4: 6.72952	Sterimol/L: 16.2744

Surface and Volume Properties
Accessible surface: 578.839	Positive charged surface: 387.73	Negative charged surface: 191.11	Volume: 323.375
Hydrophobic surface: 423.552	Hydrophilic surface: 155.287

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

MMs00560778
CHEMBLOCK-ZINC04600973