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MMsINC code: MMs01993235

Type: Neutral
Formula: C₂₀H₁₇NO₇S

SMILES:

S1\C(=C/c2cc(OC)c(OC)c(OC)c2)\C(=O)N(c2cc(ccc2)C(O)=O)C1=O

InChI:

InChI=1/C20H17NO7S/c1-26-14-7-11(8-15(27-2)17(14)28-3)9-16-18(22)21(20(25)29-16)13-6-4-5-12(10-13)19(23)24/h4-10H,1-3H3,(H,23,24)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.718 kcal/mol

Physical Properties
Molecular Weight: 415.422 g/mol	logS: -4.92907	SlogP: 3.6515	Reactive groups: 0

Topological Properties
Globularity: 0.0512874	Sterimol/B1: 2.01224	Sterimol/B2: 3.91524	Sterimol/B3: 4.04472
Sterimol/B4: 9.02978	Sterimol/L: 18.9414

Surface and Volume Properties
Accessible surface: 657.293	Positive charged surface: 431.067	Negative charged surface: 226.226	Volume: 358.75
Hydrophobic surface: 447.19	Hydrophilic surface: 210.103

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs01993236
IFLAB-ZINC02685624