MMsINC Database Search


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MMsINC code: MMs00194360

Type: Neutral
Formula: C₁₇H₁₅NO₇S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(ccc1OC)\C=C\C(O)=O

InChI:

InChI=1/C17H15NO7S/c1-25-14-8-6-11(7-9-16(19)20)10-15(14)26(23,24)18-13-5-3-2-4-12(13)17(21)22/h2-10,18H,1H3,(H,19,20)(H,21,22)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4293 kcal/mol

Physical Properties
Molecular Weight: 377.373 g/mol	logS: -3.54172	SlogP: 2.292	Reactive groups: 0

Topological Properties
Globularity: 0.0984514	Sterimol/B1: 2.15141	Sterimol/B2: 2.46775	Sterimol/B3: 5.54177
Sterimol/B4: 9.36912	Sterimol/L: 17.074

Surface and Volume Properties
Accessible surface: 592.896	Positive charged surface: 320.644	Negative charged surface: 272.252	Volume: 315.75
Hydrophobic surface: 330.8	Hydrophilic surface: 262.096

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

MMs00194361
ASINEX-ZINC00854323