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MMsINC code: MMs01284877

Type: Neutral
Formula: C₁₇H₁₅NO₈S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)c1cc(ccc1OC)\C=C\C(O)=O

InChI:

InChI=1/C17H15NO8S/c1-26-14-6-2-10(3-7-16(20)21)8-15(14)27(24,25)18-11-4-5-12(17(22)23)13(19)9-11/h2-9,18-19H,1H3,(H,20,21)(H,22,23)/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1 kcal/mol

Physical Properties
Molecular Weight: 393.372 g/mol	logS: -3.17977	SlogP: 1.9976	Reactive groups: 0

Topological Properties
Globularity: 0.100224	Sterimol/B1: 2.27397	Sterimol/B2: 2.59261	Sterimol/B3: 5.9034
Sterimol/B4: 7.05033	Sterimol/L: 17.3204

Surface and Volume Properties
Accessible surface: 574.183	Positive charged surface: 307.387	Negative charged surface: 266.797	Volume: 317.625
Hydrophobic surface: 263.687	Hydrophilic surface: 310.496

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs01284878
ENAMINE-ZINC02665584