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MMsINC code: MMs02147044

Type: Neutral
Formula: C₁₆H₁₃NO₅S

SMILES:

S(c1ccc(NC(=O)C)cc1C(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C16H13NO5S/c1-9(18)17-10-6-7-14(12(8-10)16(21)22)23-13-5-3-2-4-11(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7856 kcal/mol

Physical Properties
Molecular Weight: 331.348 g/mol	logS: -4.37839	SlogP: 3.1926	Reactive groups: 0

Topological Properties
Globularity: 0.133346	Sterimol/B1: 2.53708	Sterimol/B2: 4.05827	Sterimol/B3: 5.2652
Sterimol/B4: 7.57192	Sterimol/L: 15.1531

Surface and Volume Properties
Accessible surface: 536.644	Positive charged surface: 308.16	Negative charged surface: 228.484	Volume: 287.125
Hydrophobic surface: 305.706	Hydrophilic surface: 230.938

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02147045
MAYBRIDGE-ZINC00173200