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MMsINC code: MMs00178936

Type: Neutral
Formula: C₁₉H₁₇NO₇S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(OCC)=O)cc1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H17NO7S/c1-3-26-19(23)17-11(2)27-16-9-6-13(10-15(16)17)20-28(24,25)14-7-4-12(5-8-14)18(21)22/h4-10,20H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5538 kcal/mol

Physical Properties
Molecular Weight: 403.411 g/mol	logS: -5.48378	SlogP: 3.41692	Reactive groups: 0

Topological Properties
Globularity: 0.236276	Sterimol/B1: 3.55366	Sterimol/B2: 3.85261	Sterimol/B3: 7.12725
Sterimol/B4: 7.27594	Sterimol/L: 14.8768

Surface and Volume Properties
Accessible surface: 647.346	Positive charged surface: 352.554	Negative charged surface: 290.245	Volume: 343.75
Hydrophobic surface: 404.492	Hydrophilic surface: 242.854

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00178937
ASINEX-ZINC00816420