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MMsINC code: MMs03485516

Type: Neutral
Formula: C₁₉H₁₇NO₇S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)\C=C\C(O)=O)c1cc(ccc1OC)\C=C/C(O)=O

InChI:

InChI=1/C19H17NO7S/c1-27-16-8-5-14(7-10-19(23)24)12-17(16)28(25,26)20-15-4-2-3-13(11-15)6-9-18(21)22/h2-12,20H,1H3,(H,21,22)(H,23,24)/b9-6+,10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.759 kcal/mol

Physical Properties
Molecular Weight: 403.411 g/mol	logS: -4.04754	SlogP: 2.6916	Reactive groups: 0

Topological Properties
Globularity: 0.150164	Sterimol/B1: 2.37708	Sterimol/B2: 4.80568	Sterimol/B3: 6.4336
Sterimol/B4: 6.75263	Sterimol/L: 15.9311

Surface and Volume Properties
Accessible surface: 600.238	Positive charged surface: 330.636	Negative charged surface: 269.603	Volume: 341.375
Hydrophobic surface: 335.943	Hydrophilic surface: 264.295

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03485517
PUBCHEM-ZINC06007268