MMsINC Database Search


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MMsINC code: MMs00321647

Type: Ionized
Formula: C₁₇H₁₂NO₅S-

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(O)cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H13NO5S/c19-11-7-5-10(6-8-11)18-15(20)9-14(16(18)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14,19H,9H2,(H,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2269 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.58269	SlogP: 1.1799	Reactive groups: 0

Topological Properties
Globularity: 0.0897679	Sterimol/B1: 2.74715	Sterimol/B2: 2.78067	Sterimol/B3: 5.17225
Sterimol/B4: 7.25489	Sterimol/L: 14.0578

Surface and Volume Properties
Accessible surface: 519.884	Positive charged surface: 250.047	Negative charged surface: 269.838	Volume: 295.5
Hydrophobic surface: 326.481	Hydrophilic surface: 193.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00321646
ASINEX-ZINC04248153