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MMsINC code: MMs01762279

Type: Neutral
Formula: C₁₇H₁₅NO₆S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(ccc1C)\C=C\C(O)=O

InChI:

InChI=1/C17H15NO6S/c1-11-6-7-12(8-9-16(19)20)10-15(11)25(23,24)18-14-5-3-2-4-13(14)17(21)22/h2-10,18H,1H3,(H,19,20)(H,21,22)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6945 kcal/mol

Physical Properties
Molecular Weight: 361.374 g/mol	logS: -3.65181	SlogP: 2.59182	Reactive groups: 0

Topological Properties
Globularity: 0.0785255	Sterimol/B1: 2.43882	Sterimol/B2: 2.68316	Sterimol/B3: 5.10549
Sterimol/B4: 8.69654	Sterimol/L: 17.1312

Surface and Volume Properties
Accessible surface: 564.125	Positive charged surface: 275.443	Negative charged surface: 288.682	Volume: 307
Hydrophobic surface: 309.755	Hydrophilic surface: 254.37

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

MMs01762280
IBS-ZINC01184594