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MMsINC code: MMs01942769

Type: Neutral
Formula: C₁₇H₁₁NO₅S₂

SMILES:

S1\C(=C/c2cc(O)c(O)cc2)\C(=O)N(c2cc(ccc2)C(O)=O)C1=S

InChI:

InChI=1/C17H11NO5S2/c19-12-5-4-9(6-13(12)20)7-14-15(21)18(17(24)25-14)11-3-1-2-10(8-11)16(22)23/h1-8,19-20H,(H,22,23)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.64 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -5.30731	SlogP: 3.2018	Reactive groups: 0

Topological Properties
Globularity: 0.108339	Sterimol/B1: 2.52251	Sterimol/B2: 4.08541	Sterimol/B3: 6.1269
Sterimol/B4: 6.33304	Sterimol/L: 15.2385

Surface and Volume Properties
Accessible surface: 582.617	Positive charged surface: 277.357	Negative charged surface: 305.259	Volume: 307.875
Hydrophobic surface: 262.455	Hydrophilic surface: 320.162

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01942770
IBS-ZINC05347934