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MMsINC code: MMs01941254

Type: Neutral
Formula: C₁₈H₁₂N₂O₆S

SMILES:

S1\C(=C/c2ccc(cc2)C(=O)Nc2ccc(O)cc2C(O)=O)\C(=O)NC1=O

InChI:

InChI=1/C18H12N2O6S/c21-11-5-6-13(12(8-11)17(24)25)19-15(22)10-3-1-9(2-4-10)7-14-16(23)20-18(26)27-14/h1-8,21H,(H,19,22)(H,24,25)(H,20,23,26)/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2345 kcal/mol

Physical Properties
Molecular Weight: 384.368 g/mol	logS: -4.6681	SlogP: 2.6666	Reactive groups: 0

Topological Properties
Globularity: 0.0201036	Sterimol/B1: 2.58291	Sterimol/B2: 3.67703	Sterimol/B3: 3.84973
Sterimol/B4: 5.91793	Sterimol/L: 18.951

Surface and Volume Properties
Accessible surface: 589.343	Positive charged surface: 297.162	Negative charged surface: 292.181	Volume: 316
Hydrophobic surface: 256.849	Hydrophilic surface: 332.494

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

MMs01941255
IBS-ZINC05345484